N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 562984
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)24-11-7-15(8-12-24)20(25)23(3)10-9-19-21-17-6-5-16(26-4)13-18(17)22-19/h5-6,13-15H,7-12H2,1-4H3,(H,21,22)
• InChIKey: IFMUNRFPCREMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.139428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9517891
• LogD (pH = 7.4): -0.096905954
• Log P: 1.8403119
• 摩尔折射率: 103.1657 cm^3
• 极化性: 41.269844 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6