N-cycloheptyl-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 485926
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)NC1CCCCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-23-13-11-18(12-14-23)26-19-10-9-16(15-20(19)25-2)21(24)22-17-7-5-3-4-6-8-17/h9-10,15,17-18H,3-8,11-14H2,1-2H3,(H,22,24)
• InChIKey: UIUKVNJEWDADCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cycloheptyl-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-cycloheptyl-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.802019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1726028
• LogD (pH = 7.4): 1.9321367
• Log P: 3.002865
• 摩尔折射率: 104.0258 cm^3
• 极化性: 40.362495 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.23
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4