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

• ChemBase编号: 615816
• 分子式: C31H41F3N4O2
• 平均质量: 558.6780496
• 单一同位素质量: 558.31816123
• SMILES: C(c1cc(N2CCN([C@H]3[C@H](CN(CC3)Cc3ccccc3)CCC(=O)NCC3OCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C31H41F3N4O2/c32-31(33,34)26-8-4-9-27(20-26)37-15-17-38(18-16-37)29-13-14-36(22-24-6-2-1-3-7-24)23-25(29)11-12-30(39)35-21-28-10-5-19-40-28/h1-4,6-9,20,25,28-29H,5,10-19,21-23H2,(H,35,39)/t25-,28?,29+/m0/s1
• InChIKey: PSVSJCIBYULYLS-NMECVTBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.814636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18080664
• LogD (pH = 7.4): 2.4604378
• Log P: 4.4410787
• 摩尔折射率: 152.8315 cm^3
• 极化性: 57.91545 Å^3
• 极化表面积: 48.05 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: 3.89
• LOG S: -6.17
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9