5-(2-chlorophenyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 537429
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(oc(C(=O)NCCN2CC(CO)CCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O3/c20-16-6-2-1-5-15(16)17-7-8-18(25-17)19(24)21-9-11-22-10-3-4-14(12-22)13-23/h1-2,5-8,14,23H,3-4,9-13H2,(H,21,24)
• InChIKey: FJZAWXDXPKRNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.416426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14536127
• LogD (pH = 7.4): 1.5821464
• Log P: 2.1179416
• 摩尔折射率: 98.7051 cm^3
• 极化性: 39.01296 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: 2.16
• LOG S: -3.69
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6