5-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 847245
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H29N5O3/c26-18-17(13-21-14-22-18)20(28)25-11-5-16(6-12-25)23-9-3-15(4-10-23)19(27)24-7-1-2-8-24/h13-16H,1-12H2,(H,21,22,26)
• InChIKey: IXAHBZZDJDARNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-{[4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.881071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4690022
• LogD (pH = 7.4): -2.979824
• Log P: -1.7813098
• 摩尔折射率: 105.5387 cm^3
• 极化性: 40.330425 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.28
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3