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

• ChemBase编号: 557514
• 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(CC2)Cc2ncccc2)CCC(=O)NCCc2cc(Cl)ccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccn1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C32H39ClFN5O/c33-27-7-5-6-25(22-27)13-16-36-32(40)12-11-26-23-37(24-28-8-3-4-15-35-28)17-14-30(26)38-18-20-39(21-19-38)31-10-2-1-9-29(31)34/h1-10,15,22,26,30H,11-14,16-21,23-24H2,(H,36,40)/t26-,30+/m0/s1
• InChIKey: KWSQFWUPILTPGQ-FREGXXQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4497494
• LogD (pH = 7.4): 3.7024326
• Log P: 4.7683215
• 摩尔折射率: 160.3128 cm^3
• 极化性: 61.696136 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: -6.23
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10