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

• ChemBase编号: 324965
• 分子式: C32H39ClFN5O
• 平均质量: 564.1363632
• 单一同位素质量: 563.28271679
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCCc2ncccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl)NCCc1ccccn1
• InChI: InChI=1S/C32H39ClFN5O/c33-28-9-2-1-7-25(28)23-37-18-15-30(38-19-21-39(22-20-38)31-11-4-3-10-29(31)34)26(24-37)12-13-32(40)36-17-14-27-8-5-6-16-35-27/h1-11,16,26,30H,12-15,17-24H2,(H,36,40)/t26-,30+/m0/s1
• InChIKey: SHWZECYJFUEYTJ-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.0785475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9037553
• LogD (pH = 7.4): 3.4289823
• Log P: 4.716673
• 摩尔折射率: 160.2572 cm^3
• 极化性: 61.69987 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: 3.03
• LOG S: -5.64
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10