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

• ChemBase编号: 322730
• 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)Nc3cc(SC)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSc1cccc(c1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C32H38F3N5OS/c1-42-29-10-5-8-26(21-29)37-31(41)12-11-24-22-38(23-27-7-2-3-14-36-27)15-13-30(24)40-18-16-39(17-19-40)28-9-4-6-25(20-28)32(33,34)35/h2-10,14,20-21,24,30H,11-13,15-19,22-23H2,1H3,(H,37,41)/t24-,30+/m0/s1
• InChIKey: JBZRMTWOJYPGPV-QABMSTFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(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-[3-(methylsulfanyl)phenyl]-3-[(3S,4R)-1-(pyridin-2-ylmethyl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanamide
• 别名: N-[3-(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: 13.964861
• 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: 62.29184 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