N-{[1-(cyclopropylmethyl)piperidin-3-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 783618
• 分子式: C17H30N2O
• 平均质量: 278.4329
• 单一同位素质量: 278.23581359
• SMILES: N1(CC2CC2)CC(CNC(=O)C2CCCCC2)CCC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCCN(C1)CC1CC1
• InChI: InChI=1S/C17H30N2O/c20-17(16-6-2-1-3-7-16)18-11-15-5-4-10-19(13-15)12-14-8-9-14/h14-16H,1-13H2,(H,18,20)
• InChIKey: QMIMYVAKGDNFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclopropylmethyl)piperidin-3-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[1-(cyclopropylmethyl)piperidin-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[1-(cyclopropylmethyl)piperidin-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.228743
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7977203
• LogD (pH = 7.4): 0.383983
• Log P: 2.6164308
• 摩尔折射率: 82.6771 cm^3
• 极化性: 32.59192 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.57
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5