6-amino-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 343030
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(c1nc(N)ccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: Nc1cccc(n1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H30N4O/c1-17-7-3-4-9-19(17)12-14-26-13-6-8-18(16-26)15-25(2)22(27)20-10-5-11-21(23)24-20/h3-5,7,9-11,18H,6,8,12-16H2,1-2H3,(H2,23,24)
• InChIKey: OTLAMSQUTGBZNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: 6-amino-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06480314
• LogD (pH = 7.4): 1.3656279
• Log P: 3.260467
• 摩尔折射率: 111.9939 cm^3
• 极化性: 42.069244 Å^3
• 极化表面积: 62.46 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: 1
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6