3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 480440
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N(C(C)C)CCO)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)C(C)C
• InChI: InChI=1S/C21H30N2O4/c1-15(2)23(12-13-24)21(26)17-4-3-5-19(14-17)27-18-8-10-22(11-9-18)20(25)16-6-7-16/h3-5,14-16,18,24H,6-13H2,1-2H3
• InChIKey: OMSBOPQEVVWDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-N-isopropylbenzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2-hydroxyethyl)-N-isopropylbenzamide

理论计算性质

JChem

• Acid pKa: 15.573085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2303443
• LogD (pH = 7.4): 1.2303447
• Log P: 1.2303447
• 摩尔折射率: 103.9742 cm^3
• 极化性: 40.00509 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.17
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6