N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 697725
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H22N4O/c1-20-11-5-4-8-14(20)16(21)17-10-9-15-18-12-6-2-3-7-13(12)19-15/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: IYMFAXLMBNQXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0211897
• LogD (pH = 7.4): 0.8808355
• Log P: 1.4681191
• 摩尔折射率: 82.2284 cm^3
• 极化性: 33.235847 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4