[(1-cyclopentylpiperidin-4-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 361926
• 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(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C26H37N3O2/c1-30-25-9-10-26(31-2)23(16-25)20-28(19-22-6-5-13-27-17-22)18-21-11-14-29(15-12-21)24-7-3-4-8-24/h5-6,9-10,13,16-17,21,24H,3-4,7-8,11-12,14-15,18-20H2,1-2H3
• InChIKey: RKRUNBCBDAENCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2,5-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): -1.7662694
• LogD (pH = 7.4): 0.6985358
• Log P: 3.9482095
• 摩尔折射率: 126.6651 cm^3
• 极化性: 49.60917 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: -2.36
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7