N-(3,4-dimethylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 546058
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H34N4/c1-19-8-9-21(16-20(19)2)26-23-7-5-13-28(18-23)24-10-14-27(15-11-24)17-22-6-3-4-12-25-22/h3-4,6,8-9,12,16,23-24,26H,5,7,10-11,13-15,17-18H2,1-2H3
• InChIKey: GPMDVDZQLCUJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3657195
• LogD (pH = 7.4): 1.1775827
• Log P: 3.5721545
• 摩尔折射率: 118.9491 cm^3
• 极化性: 45.594395 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5