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

• ChemBase编号: 507698
• 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)CCc1ccccc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C27H31N3O2/c1-20-9-8-16-29(18-20)27(32)26-24(14-13-22-10-4-3-5-11-22)30(21(2)17-25(26)31)19-23-12-6-7-15-28-23/h3-7,10-12,15,17,20H,8-9,13-14,16,18-19H2,1-2H3
• InChIKey: ROCMZJBVJUNWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 6-methyl-3-(3-methylpiperidine-1-carbonyl)-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridin-4-one
• 别名: 6-methyl-3-[(3-methyl-1-piperidinyl)carbonyl]-2-(2-phenylethyl)-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): 4.175733
• LogD (pH = 7.4): 4.1928806
• Log P: 4.1931043
• 摩尔折射率: 130.0063 cm^3
• 极化性: 48.895954 Å^3
• 极化表面积: 53.51 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: 2.1
• LOG S: -5.63
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6