[(1-cyclopentylpiperidin-4-yl)methyl][(2,6-difluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 838036
• 分子式: C24H31F2N3
• 平均质量: 399.5198464
• 单一同位素质量: 399.24860445
• SMILES: c1(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C24H31F2N3/c25-23-8-3-9-24(26)22(23)18-28(17-20-5-4-12-27-15-20)16-19-10-13-29(14-11-19)21-6-1-2-7-21/h3-5,8-9,12,15,19,21H,1-2,6-7,10-11,13-14,16-18H2
• InChIKey: FJMIGRBAZMAJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,6-difluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,6-difluorophenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2,6-difluorobenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24903058
• LogD (pH = 7.4): 1.7205029
• Log P: 4.548956
• 摩尔折射率: 114.1715 cm^3
• 极化性: 43.851276 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.01
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7