3-[1-(cyclohexylmethyl)piperidin-3-yl]-N-cyclopropylpropanamide

• ChemBase编号: 699440
• 分子式: C18H32N2O
• 平均质量: 292.45948
• 单一同位素质量: 292.25146365
• SMILES: N1(CC2CCCCC2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O/c21-18(19-17-9-10-17)11-8-16-7-4-12-20(14-16)13-15-5-2-1-3-6-15/h15-17H,1-14H2,(H,19,21)
• InChIKey: ZAWHNCHGWZAVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)piperidin-3-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(cyclohexylmethyl)piperidin-3-yl]-N-cyclopropylpropanamide
• 别名: 3-[1-(cyclohexylmethyl)-3-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.938614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.50792974
• LogD (pH = 7.4): 0.18676856
• Log P: 2.9709852
• 摩尔折射率: 87.1442 cm^3
• 极化性: 34.43578 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.47
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6