N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide

• ChemBase编号: 687361
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: n1c(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)cccc1COC
• Canonical SMILES: COCc1cccc(n1)C(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C20H24ClN3O2/c1-26-14-17-5-4-6-18(23-17)20(25)22-13-19(24-11-2-3-12-24)15-7-9-16(21)10-8-15/h4-10,19H,2-3,11-14H2,1H3,(H,22,25)
• InChIKey: OHCDHINDDZITNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-(methoxymethyl)pyridine-2-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-6-(methoxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1505558
• LogD (pH = 7.4): 2.7145905
• Log P: 2.9857156
• 摩尔折射率: 103.1968 cm^3
• 极化性: 39.942272 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7