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

• ChemBase编号: 395097
• 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)CC)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H30N4O2/c1-4-23-11-8-15(9-12-23)20(25)24(5-2)13-10-19-21-17-7-6-16(26-3)14-18(17)22-19/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,21,22)
• InChIKey: NNPPXQUPDOBNGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.139104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9033185
• LogD (pH = 7.4): 0.11011407
• Log P: 1.7805448
• 摩尔折射率: 103.4955 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7