4-(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)piperazin-2-one

• ChemBase编号: 403885
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H27N5O3/c26-18-14-24(11-7-21-18)17-4-3-16(12-22-17)20(28)23-9-5-15(6-10-23)13-25-8-1-2-19(25)27/h3-4,12,15H,1-2,5-11,13-14H2,(H,21,26)
• InChIKey: WKTVGDMRWNALBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)piperazin-2-one
• IUPAC传统名: 4-(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)piperazin-2-one
• 别名: 4-[5-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.336756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6496474
• LogD (pH = 7.4): -0.5804011
• Log P: -0.5794368
• 摩尔折射率: 105.7851 cm^3
• 极化性: 39.472027 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.48
• LOG S: -1.2
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4