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

• ChemBase编号: 330752
• 分子式: C30H42F3N5O2
• 平均质量: 561.6819896
• 单一同位素质量: 561.32906027
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3cnccc3)CCC(=O)NCCCOCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOCCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C30H42F3N5O2/c1-2-40-19-5-13-35-29(39)10-9-25-23-36(22-24-6-4-12-34-21-24)14-11-28(25)38-17-15-37(16-18-38)27-8-3-7-26(20-27)30(31,32)33/h3-4,6-8,12,20-21,25,28H,2,5,9-11,13-19,22-23H2,1H3,(H,35,39)/t25-,28+/m0/s1
• InChIKey: GKFPSZRTAQOYDX-LBNVMWSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.814487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0191019
• LogD (pH = 7.4): 1.5664096
• Log P: 3.1746094
• 摩尔折射率: 153.0774 cm^3
• 极化性: 57.76317 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.23
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 10