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

• ChemBase编号: 723565
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H28N4O2/c25-20(15-6-11-24(12-7-15)16-8-13-26-14-9-16)21-10-5-19-22-17-3-1-2-4-18(17)23-19/h1-4,15-16H,5-14H2,(H,21,25)(H,22,23)
• InChIKey: MIDFYGBNYLUFLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.809228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6884077
• LogD (pH = 7.4): -1.3266529
• Log P: 0.96211016
• 摩尔折射率: 101.1139 cm^3
• 极化性: 40.555874 Å^3
• 极化表面积: 70.25 Å^2