3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 575598
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C1(CCN(CCC(=O)NCc2occc2)CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c20-16-5-3-15(4-6-16)19(24)8-11-22(12-9-19)10-7-18(23)21-14-17-2-1-13-25-17/h1-6,13,24H,7-12,14H2,(H,21,23)
• InChIKey: YLXQGLRYQHQYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.504893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2818531
• LogD (pH = 7.4): 0.4478137
• Log P: 1.6769649
• 摩尔折射率: 97.5258 cm^3
• 极化性: 37.858948 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.19
• LOG S: -3.72
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6