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

• ChemBase编号: 589904
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: CCn1c(CCNC(=O)C2CCN(CC2)C(C)C)nc2c1cccc2
• InChI: InChI=1S/C20H30N4O/c1-4-24-18-8-6-5-7-17(18)22-19(24)9-12-21-20(25)16-10-13-23(14-11-16)15(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,21,25)
• InChIKey: ZOVLVQPTVBUOQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.035408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1866597
• LogD (pH = 7.4): 0.29427537
• Log P: 2.3547912
• 摩尔折射率: 101.4511 cm^3
• 极化性: 40.53427 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6