6-methyl-2-[(2-methylphenyl)methyl]-3-(3-methylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 352487
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)Cc1c(C)cccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1c(=O)cc(n(c1Cc1ccccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O2/c1-19-9-8-14-29(17-19)27(32)26-24(16-22-11-5-4-10-20(22)2)30(21(3)15-25(26)31)18-23-12-6-7-13-28-23/h4-7,10-13,15,19H,8-9,14,16-18H2,1-3H3
• InChIKey: NINWDAQJUHRUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(2-methylphenyl)methyl]-3-(3-methylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-2-[(2-methylphenyl)methyl]-3-(3-methylpiperidine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 6-methyl-2-(2-methylbenzyl)-3-[(3-methyl-1-piperidinyl)carbonyl]-1-(2-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.244587
• LogD (pH = 7.4): 4.2617335
• Log P: 4.2619567
• 摩尔折射率: 130.4465 cm^3
• 极化性: 48.89389 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -5.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5