N-[3-(3-chlorophenyl)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 705437
• 分子式: C20H21ClN2O3
• 平均质量: 372.84534
• 单一同位素质量: 372.12407022
• SMILES: N1(C(=O)CO)CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O3/c21-17-5-1-3-15(11-17)16-4-2-6-18(12-16)22-20(26)14-7-9-23(10-8-14)19(25)13-24/h1-6,11-12,14,24H,7-10,13H2,(H,22,26)
• InChIKey: VDAJINYIKFOYKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-chlorophenyl)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-chlorophenyl)phenyl]-1-(2-hydroxyacetyl)piperidine-4-carboxamide
• 别名: N-(3'-chlorobiphenyl-3-yl)-1-glycoloylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3584983
• LogD (pH = 7.4): 2.3584979
• Log P: 2.3584983
• 摩尔折射率: 102.5617 cm^3
• 极化性: 40.159954 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.15
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4