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

• ChemBase编号: 325254
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)C2CCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C1CCC1)C(=O)NC1CC1
• InChI: InChI=1S/C20H28N2O3/c1-24-18-8-5-14(20(23)21-15-6-7-15)13-19(18)25-17-9-11-22(12-10-17)16-3-2-4-16/h5,8,13,15-17H,2-4,6-7,9-12H2,1H3,(H,21,23)
• InChIKey: JLRJZWHSYPKMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0293154
• LogD (pH = 7.4): 0.59550375
• Log P: 2.1347234
• 摩尔折射率: 97.434 cm^3
• 极化性: 37.794777 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: 1.8
• LOG S: -3.95
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5