1-(1-cyclobutylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 766942
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C2CCC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1CCC1)NC1CC1
• InChI: InChI=1S/C18H31N3O/c22-18(19-15-6-7-15)14-3-2-10-21(13-14)17-8-11-20(12-9-17)16-4-1-5-16/h14-17H,1-13H2,(H,19,22)
• InChIKey: LQKOSHBSUIBQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclobutylpiperidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-cyclobutyl-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Log P: 1.2384249
• 摩尔折射率: 89.4094 cm^3
• 极化性: 35.229362 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
• Acid pKa: 15.739983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.2995014
• LogD (pH = 7.4): -1.8166462

Provided by Chembridge

• Log P: 0.95
• LOG S: -1.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1