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

• ChemBase编号: 771283
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-24-13-12-22-10-7-14(8-11-22)18(23)19-9-6-17-20-15-4-2-3-5-16(15)21-17/h2-5,14H,6-13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: DMXWGVSUYMZWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.806189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3606663
• LogD (pH = 7.4): -0.46279427
• Log P: 0.95394856
• 摩尔折射率: 93.6819 cm^3
• 极化性: 37.60083 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.36
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7