N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 857608
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-4-27(24(28)23-10-9-20(3)25-17-23)18-21-11-14-26(15-12-21)16-13-22-8-6-5-7-19(22)2/h5-10,17,21H,4,11-16,18H2,1-3H3
• InChIKey: AEMVKEBTDWJSEB-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-3-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-ethyl-6-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20731947
• LogD (pH = 7.4): 1.6745659
• Log P: 3.5557065
• 摩尔折射率: 116.7909 cm^3
• 极化性: 44.544525 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: -4.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6