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

• ChemBase编号: 677354
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1cccnc1)CC1CCCC1)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C31H37N3O2/c1-23-19-29(35)30(31(36)33-17-8-14-27(15-18-33)26-12-3-2-4-13-26)28(20-24-9-5-6-10-24)34(23)22-25-11-7-16-32-21-25/h2-4,7,11-13,16,19,21,24,27H,5-6,8-10,14-15,17-18,20,22H2,1H3
• InChIKey: CQFLIJCAERABNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-3-(4-phenylazepane-1-carbonyl)-1-(pyridin-3-ylmethyl)pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-6-methyl-3-[(4-phenyl-1-azepanyl)carbonyl]-1-(3-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): 5.18277
• LogD (pH = 7.4): 5.190577
• Log P: 5.1906776
• 摩尔折射率: 147.1549 cm^3
• 极化性: 55.615265 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.9
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6