N,N-dimethyl-1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 393992
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C25H40N4O/c1-20-6-4-5-7-22(20)18-27-13-10-23(11-14-27)28-15-8-21(9-16-28)25(30)29-17-12-24(19-29)26(2)3/h4-7,21,23-24H,8-19H2,1-3H3
• InChIKey: YLQKHEALYBWQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[1'-(2-methylbenzyl)-1,4'-bipiperidin-4-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.259575
• LogD (pH = 7.4): -2.0575624
• Log P: 2.1352367
• 摩尔折射率: 125.6762 cm^3
• 极化性: 48.86471 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -0.88
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4