N-[1-(3-methylphenyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)azepan-3-amine

• ChemBase编号: 725507
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(c2cc(ccc2)C)CCC(NC2CN(Cc3cnccc3)CCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC1CCCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C24H34N4/c1-20-6-4-9-24(16-20)28-14-10-22(11-15-28)26-23-8-2-3-13-27(19-23)18-21-7-5-12-25-17-21/h4-7,9,12,16-17,22-23,26H,2-3,8,10-11,13-15,18-19H2,1H3
• InChIKey: HKUCNVFWBASINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylphenyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)azepan-3-amine
• IUPAC传统名: N-[1-(3-methylphenyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)azepan-3-amine
• 别名: N-[1-(3-methylphenyl)piperidin-4-yl]-1-(pyridin-3-ylmethyl)azepan-3-amine

理论计算性质

JChem

• 摩尔折射率: 117.9712 cm^3
• 极化性: 45.673878 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42053932
• LogD (pH = 7.4): 0.92225343
• Log P: 3.6740477

Provided by Chembridge

• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.29