1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 489187
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C17H22ClN3O/c1-11-12-6-5-7-13(18)16(12)20-14(11)10-21-9-4-3-8-15(21)17(22)19-2/h5-7,15,20H,3-4,8-10H2,1-2H3,(H,19,22)
• InChIKey: XIWUULWYRDNJJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.073808
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6640954
• LogD (pH = 7.4): 2.905129
• Log P: 3.007911
• 摩尔折射率: 90.1015 cm^3
• 极化性: 35.913876 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.79
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3