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

• ChemBase编号: 391788
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: n1c(CN(C2CN(CCc3ccccc3)CCC2)C)cccc1C
• Canonical SMILES: Cc1cccc(n1)CN(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N3/c1-18-8-6-11-20(22-18)16-23(2)21-12-7-14-24(17-21)15-13-19-9-4-3-5-10-19/h3-6,8-11,21H,7,12-17H2,1-2H3
• InChIKey: XSDLPCVAJKZGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.026553364
• LogD (pH = 7.4): 1.4952447
• Log P: 3.4071555
• 摩尔折射率: 101.111 cm^3
• 极化性: 39.678497 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.73
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6