1-methyl-N-[(6-methylpyridin-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 701347
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N(C1CCN(CC1)C)(Cc1nc(ccc1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3/c1-18-7-6-10-20(22-18)17-24(21-12-14-23(2)15-13-21)16-11-19-8-4-3-5-9-19/h3-10,21H,11-17H2,1-2H3
• InChIKey: KDCOVGCKVKBZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(6-methylpyridin-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(6-methylpyridin-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(6-methylpyridin-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6905241
• LogD (pH = 7.4): 0.91077656
• Log P: 2.9497526
• 摩尔折射率: 101.3318 cm^3
• 极化性: 39.678493 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: 3.13
• LOG S: -1.93
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6