N-benzyl-N-methyl-1-(6-methylpyridine-2-carbonyl)piperidin-3-amine

• ChemBase编号: 315868
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N3O/c1-16-8-6-12-19(21-16)20(24)23-13-7-11-18(15-23)22(2)14-17-9-4-3-5-10-17/h3-6,8-10,12,18H,7,11,13-15H2,1-2H3
• InChIKey: QHXFDCZRQOPDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4174256
• Log P: 2.7794685
• 摩尔折射率: 96.8353 cm^3
• 极化性: 37.32522 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27496713

Provided by Chembridge

• Log P: 2.96
• LOG S: -2.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0