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

• ChemBase编号: 587802
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)NC1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NC1CCCCC1
• InChI: InChI=1S/C20H37N3O/c1-16(2)22-13-10-19(11-14-22)23-12-6-7-17(15-23)20(24)21-18-8-4-3-5-9-18/h16-19H,3-15H2,1-2H3,(H,21,24)
• InChIKey: HHNGTEZNMJRCMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.853985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1146133
• LogD (pH = 7.4): -0.63173187
• Log P: 2.4353807
• 摩尔折射率: 100.5676 cm^3
• 极化性: 39.648857 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: 2.95
• LOG S: -2.53
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3