4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 621155
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2OCCC2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CCCO1)C1CC1
• InChI: InChI=1S/C21H28N2O4/c24-20(22-14-19-2-1-13-26-19)15-5-7-17(8-6-15)27-18-9-11-23(12-10-18)21(25)16-3-4-16/h5-8,16,18-19H,1-4,9-14H2,(H,22,24)
• InChIKey: SBNAPJRALONTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.028496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3419762
• LogD (pH = 7.4): 1.3419766
• Log P: 1.3419766
• 摩尔折射率: 101.8725 cm^3
• 极化性: 39.35455 Å^3
• 极化表面积: 67.87 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: 0.71
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6