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

• ChemBase编号: 774466
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCN(CC1)Cc1ccccc1)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C30H36N4O2/c1-23-18-28(35)29(30(36)33-16-14-32(15-17-33)21-25-10-3-2-4-11-25)27(19-24-8-5-6-9-24)34(23)22-26-12-7-13-31-20-26/h2-4,7,10-13,18,20,24H,5-6,8-9,14-17,19,21-22H2,1H3
• InChIKey: NKABUXKMMMMJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.081162
• LogD (pH = 7.4): 4.004306
• Log P: 4.0465126
• 摩尔折射率: 146.431 cm^3
• 极化性: 55.293957 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.64
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7