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

• ChemBase编号: 580989
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H27ClN4O/c1-23-11-4-3-5-15(23)7-9-19(25)24(2)12-10-18-21-16-8-6-14(20)13-17(16)22-18/h6,8,13,15H,3-5,7,9-12H2,1-2H3,(H,21,22)
• InChIKey: PHPMBEXUUXMCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.706512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83835495
• LogD (pH = 7.4): 0.6758781
• Log P: 2.6693246
• 摩尔折射率: 101.3092 cm^3
• 极化性: 40.61445 Å^3
• 极化表面积: 52.23 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: 2.7
• LOG S: -4.15
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6