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

• ChemBase编号: 337944
• 分子式: C21H39N3O
• 平均质量: 349.55386
• 单一同位素质量: 349.30931288
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(CC2)CC2CCCCC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)CC1CCCCC1)C
• InChI: InChI=1S/C21H39N3O/c1-17(2)22-21(25)19-8-14-24(15-9-19)20-10-12-23(13-11-20)16-18-6-4-3-5-7-18/h17-20H,3-16H2,1-2H3,(H,22,25)
• InChIKey: DXQOZXCLSVCHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.99419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.200474
• LogD (pH = 7.4): -0.86937165
• Log P: 2.594486
• 摩尔折射率: 105.4524 cm^3
• 极化性: 41.493187 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4