1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 752404
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(N2CCC(C(=O)N)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H21N5O2/c15-13(21)10-2-6-18(7-3-10)14-16-5-1-12(17-14)19-8-4-11(20)9-19/h1,5,10-11,20H,2-4,6-9H2,(H2,15,21)
• InChIKey: OEZFPMBAYKLFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• 别名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.752136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0882787
• LogD (pH = 7.4): -0.05169893
• Log P: 0.063334614
• 摩尔折射率: 80.902 cm^3
• 极化性: 29.65167 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.15
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3