1-(furan-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 692725
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-7-8-18-19(11-15)23-20(22-18)14-24(2)21(26)16-5-3-9-25(12-16)13-17-6-4-10-27-17/h4,6-8,10-11,16H,3,5,9,12-14H2,1-2H3,(H,22,23)
• InChIKey: GZSWYUWYFYSNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.740057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73974663
• LogD (pH = 7.4): 1.1920846
• Log P: 2.441636
• 摩尔折射率: 104.7264 cm^3
• 极化性: 41.443615 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5