3-[(1-cycloheptylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 527771
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)C2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C1CCCCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H34N2O3/c1-27-21-11-8-17(23(26)24-18-9-10-18)16-22(21)28-20-12-14-25(15-13-20)19-6-4-2-3-5-7-19/h8,11,16,18-20H,2-7,9-10,12-15H2,1H3,(H,24,26)
• InChIKey: ZZNJGNUOBOMOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cycloheptylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 3-[(1-cycloheptylpiperidin-4-yl)oxy]-N-cyclopropyl-4-methoxybenzamide
• 别名: 3-[(1-cycloheptyl-4-piperidinyl)oxy]-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.029490205
• LogD (pH = 7.4): 1.0888683
• Log P: 3.4684296
• 摩尔折射率: 111.237 cm^3
• 极化性: 43.31712 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.81
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5