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

• ChemBase编号: 348283
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H29N3O/c1-18-6-3-4-8-20(18)11-15-25-14-5-7-19(17-25)16-24(2)22(26)21-9-12-23-13-10-21/h3-4,6,8-10,12-13,19H,5,7,11,14-17H2,1-2H3
• InChIKey: BCWNGOZKZHAFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2271949
• LogD (pH = 7.4): 1.1879712
• Log P: 3.109085
• 摩尔折射率: 107.352 cm^3
• 极化性: 40.9322 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.56
• LOG S: -3.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6