N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 843508
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: N1(Cc2ncccc2)CCC(CC1)NCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H32N4/c1-17-5-4-11-22(15-17)14-10-21-18-7-12-23(13-8-18)16-19-6-2-3-9-20-19/h2-3,6,9,17-18,21H,4-5,7-8,10-16H2,1H3
• InChIKey: ADOHUCLODDMIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5413473
• LogD (pH = 7.4): -0.9654456
• Log P: 1.6561837
• 摩尔折射率: 96.7107 cm^3
• 极化性: 38.369144 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -0.83
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6