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

• ChemBase编号: 344251
• 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)NCCc2ccc(Cl)cc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccn1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C32H39ClFN5O/c33-27-11-8-25(9-12-27)14-17-36-32(40)13-10-26-23-37(24-28-5-3-4-16-35-28)18-15-30(26)38-19-21-39(22-20-38)31-7-2-1-6-29(31)34/h1-9,11-12,16,26,30H,10,13-15,17-24H2,(H,36,40)/t26-,30+/m0/s1
• InChIKey: JFUFTPHCEWIGIN-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-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-(4-chlorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-[2-(4-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: 15.100706
• 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: 61.69572 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