2-(cyclopentylmethyl)-1,6-dimethyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 767554
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)c1ccccn1)CC1CCCC1)C
• InChI: InChI=1S/C23H30N4O2/c1-17-15-20(28)22(19(25(17)2)16-18-7-3-4-8-18)23(29)27-13-11-26(12-14-27)21-9-5-6-10-24-21/h5-6,9-10,15,18H,3-4,7-8,11-14,16H2,1-2H3
• InChIKey: VBITXVBZBJKGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-1,6-dimethyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-1,6-dimethyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-1,6-dimethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• 极化性: 43.46588 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2161076
• LogD (pH = 7.4): 3.0412083
• Log P: 3.0831442
• 摩尔折射率: 118.0178 cm^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -4.48