N-benzyl-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 764311
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H27N3/c1-17-8-6-11-19(21-17)15-23-13-7-12-20(16-23)22(2)14-18-9-4-3-5-10-18/h3-6,8-11,20H,7,12-16H2,1-2H3
• InChIKey: IUDICURRQBTOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35924625
• LogD (pH = 7.4): 1.1125942
• Log P: 3.1184945
• 摩尔折射率: 96.356 cm^3
• 极化性: 37.909386 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -1.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5