N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 651509
• 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)C1CCN(CC1)C(C)C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(C(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H27ClN4O/c1-13(2)24-10-6-14(7-11-24)19(25)23(3)9-8-18-21-16-5-4-15(20)12-17(16)22-18/h4-5,12-14H,6-11H2,1-3H3,(H,21,22)
• InChIKey: LWAQACMKSBZKLZ-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-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-isopropyl-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.706203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8853595
• LogD (pH = 7.4): 0.67330045
• Log P: 2.6020277
• 摩尔折射率: 101.5073 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5