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

• ChemBase编号: 727681
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(oc(C(=O)NCc2cc(Cl)ccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: Clc1cccc(c1)CNC(=O)c1ccc(o1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H23ClN2O2/c1-14(22-10-3-2-4-11-22)17-8-9-18(24-17)19(23)21-13-15-6-5-7-16(20)12-15/h5-9,12,14H,2-4,10-11,13H2,1H3,(H,21,23)
• InChIKey: QYAARRFMQBTAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(3-chlorobenzyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.856875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0644349
• LogD (pH = 7.4): 2.832034
• Log P: 3.5646656
• 摩尔折射率: 96.8224 cm^3
• 极化性: 37.016285 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.87
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5