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

• ChemBase编号: 609731
• 分子式: C27H39N3O
• 平均质量: 421.61806
• 单一同位素质量: 421.30931288
• SMILES: N1(CCC(CN(Cc2c(c(c(cc2)OC)C)C)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H39N3O/c1-21-22(2)27(31-3)11-10-25(21)20-29(19-24-7-6-14-28-17-24)18-23-12-15-30(16-13-23)26-8-4-5-9-26/h6-7,10-11,14,17,23,26H,4-5,8-9,12-13,15-16,18-20H2,1-3H3
• InChIKey: HPPXSKGWPPXFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-methoxy-2,3-dimethylbenzyl)-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): -1.3538996
• LogD (pH = 7.4): 1.0858085
• Log P: 5.1327233
• 摩尔折射率: 130.2843 cm^3
• 极化性: 50.649593 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.36
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7