N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4-(piperidin-1-yl)butanamide

• ChemBase编号: 754325
• 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)CCCN1CCCCC1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)CCCN1CCCCC1)C
• InChI: InChI=1S/C19H27ClN4O/c1-23(19(25)6-5-12-24-10-3-2-4-11-24)13-9-18-21-16-8-7-15(20)14-17(16)22-18/h7-8,14H,2-6,9-13H2,1H3,(H,21,22)
• InChIKey: FOWXBTYUUHCLKY-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-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-4-(piperidin-1-yl)butanamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.706467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89548296
• LogD (pH = 7.4): 0.62492645
• Log P: 2.6095576
• 摩尔折射率: 101.639 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7