1-(carbamoylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 699138
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H23N5O3/c1-25-12-2-3-13-14(8-12)21-16(20-13)9-19-17(24)11-4-6-22(7-5-11)10-15(18)23/h2-3,8,11H,4-7,9-10H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
• InChIKey: CGJUIHDBSONVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.412079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7745283
• LogD (pH = 7.4): -0.9978355
• Log P: -0.72271925
• 摩尔折射率: 92.309 cm^3
• 极化性: 36.95268 Å^3
• 极化表面积: 113.34 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: 3
• Log P: 0.04
• LOG S: -3.06
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 6