N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 635603
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(c1nc(ccc1)C)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(n1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-4-27(24(28)23-11-7-9-20(3)25-23)18-21-12-15-26(16-13-21)17-14-22-10-6-5-8-19(22)2/h5-11,21H,4,12-18H2,1-3H3
• InChIKey: VOZDKALLHWNXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-2-carboxamide
• 别名: N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6217957
• LogD (pH = 7.4): 2.0607896
• Log P: 3.941557
• 摩尔折射率: 116.4189 cm^3
• 极化性: 44.549824 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6