3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase编号: 833661
• 分子式: C18H32N2O
• 平均质量: 292.45948
• 单一同位素质量: 292.25146365
• SMILES: N1(CC2CCCCC2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O/c21-18(19-17-7-8-17)9-6-15-10-12-20(13-11-15)14-16-4-2-1-3-5-16/h15-17H,1-14H2,(H,19,21)
• InChIKey: SSPFJMRQQUAFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-[1-(cyclohexylmethyl)-4-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.8502655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5957768
• LogD (pH = 7.4): -0.0854196
• Log P: 2.8930316
• 摩尔折射率: 87.2212 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: -3.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6