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

• ChemBase编号: 532243
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)OC)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H39N3O2/c1-21-26(31-2)11-10-24(27(21)32-3)20-29(19-23-7-6-14-28-17-23)18-22-12-15-30(16-13-22)25-8-4-5-9-25/h6-7,10-11,14,17,22,25H,4-5,8-9,12-13,15-16,18-20H2,1-3H3
• InChIKey: BPKXXLWOCPRZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,4-dimethoxy-3-methylphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,4-dimethoxy-3-methylphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2,4-dimethoxy-3-methylbenzyl)-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): -1.4066141
• LogD (pH = 7.4): 1.0897167
• Log P: 4.461631
• 摩尔折射率: 131.7063 cm^3
• 极化性: 51.378155 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: 4.64
• LOG S: -3.18
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7