N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 476835
• 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)CCC1N(C)CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C20H30N4O2/c1-23-12-5-4-6-15(23)7-10-20(25)24(2)13-11-19-21-17-9-8-16(26-3)14-18(17)22-19/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,22)
• InChIKey: WLYGWQNCLNTDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.139542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9047846
• LogD (pH = 7.4): -0.09432825
• Log P: 1.9076086
• 摩尔折射率: 102.9676 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: 2.62
• LOG S: -4.05
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7