N-[4-(methylsulfanyl)phenyl]-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide

• ChemBase编号: 413710
• 分子式: C32H38F3N5OS
• 平均质量: 597.7372296
• 单一同位素质量: 597.27491652
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ncccc3)CCC(=O)Nc3ccc(SC)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C32H38F3N5OS/c1-42-29-11-9-26(10-12-29)37-31(41)13-8-24-22-38(23-27-6-2-3-15-36-27)16-14-30(24)40-19-17-39(18-20-40)28-7-4-5-25(21-28)32(33,34)35/h2-7,9-12,15,21,24,30H,8,13-14,16-20,22-23H2,1H3,(H,37,41)/t24-,30+/m0/s1
• InChIKey: NCLFWVRMIBSWFW-QABMSTFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-[4-(methylthio)phenyl]-3-((3S*,4R*)-1-(2-pyridinylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.231539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9294484
• LogD (pH = 7.4): 4.133834
• Log P: 5.5320745
• 摩尔折射率: 166.215 cm^3
• 极化性: 62.290634 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -7.33
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8