N,N-dimethyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 478144
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(N2CC(CCc3c(C)cccc3)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)CCc1ccccc1C)N(C)C
• InChI: InChI=1S/C22H29N3O/c1-17-8-4-5-10-19(17)13-12-18-9-7-15-25(16-18)21-20(11-6-14-23-21)22(26)24(2)3/h4-6,8,10-11,14,18H,7,9,12-13,15-16H2,1-3H3
• InChIKey: WMNANMQZEQWPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.364536
• LogD (pH = 7.4): 4.50561
• Log P: 4.5077686
• 摩尔折射率: 108.4668 cm^3
• 极化性: 40.539803 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5