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

• ChemBase编号: 854434
• 分子式: C32H40FN5O
• 平均质量: 529.6913032
• 单一同位素质量: 529.32168915
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2ncccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C32H40FN5O/c33-29-11-4-5-12-31(29)38-22-20-37(21-23-38)30-16-19-36(24-26-8-2-1-3-9-26)25-27(30)13-14-32(39)35-18-15-28-10-6-7-17-34-28/h1-12,17,27,30H,13-16,18-25H2,(H,35,39)/t27-,30+/m0/s1
• InChIKey: PBKWABSWFQMALM-BHBYDHKZSA-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-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.708654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21370539
• LogD (pH = 7.4): 2.2664127
• Log P: 4.1126285
• 摩尔折射率: 155.4524 cm^3
• 极化性: 59.839985 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: 2.32
• LOG S: -5.94
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10