1-(furan-2-ylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 372833
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H24N4O3/c1-26-15-6-7-17-18(10-15)23-19(22-17)11-21-20(25)14-4-2-8-24(12-14)13-16-5-3-9-27-16/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: JGKXWPBNOMOHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.408639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.561673
• LogD (pH = 7.4): 0.331644
• Log P: 1.5468673
• 摩尔折射率: 101.2517 cm^3
• 极化性: 40.350666 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6