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

• ChemBase编号: 480442
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: c1(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C26H37N3O2/c1-30-25-10-5-11-26(31-2)24(25)20-28(19-22-7-6-14-27-17-22)18-21-12-15-29(16-13-21)23-8-3-4-9-23/h5-7,10-11,14,17,21,23H,3-4,8-9,12-13,15-16,18-20H2,1-2H3
• InChIKey: KJXDEEGLNTVNKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3669537
• LogD (pH = 7.4): 0.9440765
• Log P: 3.9482095
• 摩尔折射率: 126.6651 cm^3
• 极化性: 49.61035 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.37
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7