N-cyclopropyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 741231
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NC1CC1
• InChI: InChI=1S/C17H31N3O/c1-13(2)19-10-7-16(8-11-19)20-9-3-4-14(12-20)17(21)18-15-5-6-15/h13-16H,3-12H2,1-2H3,(H,18,21)
• InChIKey: JDOOZUBUINAGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.739983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.448319
• LogD (pH = 7.4): -1.9654379
• Log P: 1.1016747
• 摩尔折射率: 86.7646 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3