[(1-cyclopentylpiperidin-4-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 698298
• 分子式: C25H34FN3O
• 平均质量: 411.5553632
• 单一同位素质量: 411.26859094
• SMILES: N1(CCC(CN(Cc2c(cc(cc2)OC)F)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H34FN3O/c1-30-24-9-8-22(25(26)15-24)19-28(18-21-5-4-12-27-16-21)17-20-10-13-29(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23H,2-3,6-7,10-11,13-14,17-19H2,1H3
• InChIKey: BDTRLGRDFNEJRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2813858
• LogD (pH = 7.4): 1.1252913
• Log P: 4.248583
• 摩尔折射率: 120.4183 cm^3
• 极化性: 46.723007 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.02
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7