2-[(1-cycloheptylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 584099
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C1CCCCCC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCCCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H34N2O3/c1-27-20-10-11-21(23(26)24-17-8-9-17)22(16-20)28-19-12-14-25(15-13-19)18-6-4-2-3-5-7-18/h10-11,16-19H,2-9,12-15H2,1H3,(H,24,26)
• InChIKey: YWXCNAXOIRGQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cycloheptylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 2-[(1-cycloheptylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide
• 别名: 2-[(1-cycloheptyl-4-piperidinyl)oxy]-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.335786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.024477422
• LogD (pH = 7.4): 1.0531605
• Log P: 3.4684296
• 摩尔折射率: 111.237 cm^3
• 极化性: 43.3177 Å^3

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.84