3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 656297
• 分子式: C31H38FN5O
• 平均质量: 515.6647232
• 单一同位素质量: 515.30603908
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2ncccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C31H38FN5O/c32-28-11-4-5-12-30(28)37-20-18-36(19-21-37)29-15-17-35(23-25-8-2-1-3-9-25)24-26(29)13-14-31(38)34-22-27-10-6-7-16-33-27/h1-12,16,26,29H,13-15,17-24H2,(H,34,38)/t26-,29+/m0/s1
• InChIKey: ZDLWHCBESKKTLH-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4247034
• LogD (pH = 7.4): 2.0297534
• Log P: 3.8756156
• 摩尔折射率: 150.753 cm^3
• 极化性: 57.99518 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.0
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9