2-(cyclopentylmethyl)-6-methyl-3-(piperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 441584
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCCC1)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-18-14-22(28)23(24(29)26-12-5-2-6-13-26)21(15-19-8-3-4-9-19)27(18)17-20-10-7-11-25-16-20/h7,10-11,14,16,19H,2-6,8-9,12-13,15,17H2,1H3
• InChIKey: LKZHDDOELYBAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-3-(piperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-3-(piperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-6-methyl-3-(1-piperidinylcarbonyl)-1-(3-pyridinylmethyl)-4(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.31
• 极化表面积: 55.2 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3173788
• LogD (pH = 7.4): 3.3251853
• Log P: 3.325286
• 摩尔折射率: 117.9103 cm^3
• 极化性: 44.16379 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5