1-(furan-2-ylmethyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 844047
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H26N4O2/c1-15-5-2-8-18-20(15)24-19(23-18)9-10-22-21(26)16-6-3-11-25(13-16)14-17-7-4-12-27-17/h2,4-5,7-8,12,16H,3,6,9-11,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: XEJFBPHIHUNBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.314849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8715234
• LogD (pH = 7.4): 1.2357407
• Log P: 2.4549727
• 摩尔折射率: 104.5291 cm^3
• 极化性: 41.446217 Å^3
• 极化表面积: 74.16 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: 2.29
• LOG S: -3.83
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6