1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 507719
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC(CO)CO)CCC2)CC1)C1CC1
• Canonical SMILES: OCC(NC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)CO
• InChI: InChI=1S/C18H31N3O4/c22-11-15(12-23)19-17(24)14-2-1-7-21(10-14)16-5-8-20(9-6-16)18(25)13-3-4-13/h13-16,22-23H,1-12H2,(H,19,24)
• InChIKey: JGXAVAMSBSTDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,3-dihydroxypropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.486877
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.821944
• LogD (pH = 7.4): -3.496113
• Log P: -1.4510193
• 摩尔折射率: 94.3112 cm^3
• 极化性: 36.926964 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.45
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6