N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase编号: 374179
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: C(=O)(Nc1cc(C(=O)N2CCCCC2)ccc1Cl)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1cc(ccc1Cl)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27ClN4O2/c1-22-8-5-11-24(13-12-22)19(26)21-17-14-15(6-7-16(17)20)18(25)23-9-3-2-4-10-23/h6-7,14H,2-5,8-13H2,1H3,(H,21,26)
• InChIKey: BKHGYDQEXPMCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-4-methyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.906819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45014
• LogD (pH = 7.4): 1.3098906
• Log P: 1.9842453
• 摩尔折射率: 106.1252 cm^3
• 极化性: 39.567616 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2