4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 765535
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C(=O)(NCC1CN(CCC1)C)C1CCC(CC1)OC
• Canonical SMILES: COC1CCC(CC1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C15H28N2O2/c1-17-9-3-4-12(11-17)10-16-15(18)13-5-7-14(19-2)8-6-13/h12-14H,3-11H2,1-2H3,(H,16,18)
• InChIKey: VMNSOKWZKRWGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: 4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]cyclohexane-1-carboxamide
• 别名: 4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.126287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.075119
• LogD (pH = 7.4): -0.45292482
• Log P: 1.0922616
• 摩尔折射率: 77.1558 cm^3
• 极化性: 30.32565 Å^3
• 极化表面积: 41.57 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: 0.77
• LOG S: -1.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4