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

• ChemBase编号: 377566
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(oc(C(=O)NCCN2C(CO)CCCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O3/c20-16-7-2-1-6-15(16)17-8-9-18(25-17)19(24)21-10-12-22-11-4-3-5-14(22)13-23/h1-2,6-9,14,23H,3-5,10-13H2,(H,21,24)
• InChIKey: PXPXMGDDTLHVFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.373187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3008614
• LogD (pH = 7.4): 2.0163398
• Log P: 2.5177557
• 摩尔折射率: 98.3661 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: 3.06
• LOG S: -4.46
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6