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

• ChemBase编号: 626179
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)Cc1ccccn1)CC1CCCC1)C
• InChI: InChI=1S/C24H32N4O2/c1-18-15-22(29)23(21(26(18)2)16-19-7-3-4-8-19)24(30)28-13-11-27(12-14-28)17-20-9-5-6-10-25-20/h5-6,9-10,15,19H,3-4,7-8,11-14,16-17H2,1-2H3
• InChIKey: NMSHXQLCBUVMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.274798
• LogD (pH = 7.4): 2.4016266
• Log P: 2.4035113
• 摩尔折射率: 121.2962 cm^3
• 极化性: 45.691406 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5