1-(1-cyclohexylpiperidin-4-yl)-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 503006
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(CC2)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCCC1)NC1CC1
• InChI: InChI=1S/C20H35N3O/c24-20(21-17-6-7-17)16-8-12-22(13-9-16)19-10-14-23(15-11-19)18-4-2-1-3-5-18/h16-19H,1-15H2,(H,21,24)
• InChIKey: QUBXKDFFHSMKPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.848409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.731678
• LogD (pH = 7.4): -1.4093968
• Log P: 1.9716548
• 摩尔折射率: 98.7654 cm^3
• 极化性: 38.916 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: 0.9
• LOG S: -2.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4