6-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 427441
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc2c(n1C)cc(cc2)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-21-16-11-14(19)6-5-13(16)10-17(21)18(24)20-7-9-22-8-3-2-4-15(22)12-23/h5-6,10-11,15,23H,2-4,7-9,12H2,1H3,(H,20,24)
• InChIKey: XWXKGDZPDUKLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methylindole-2-carboxamide
• 别名: 6-chloro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.046405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36822072
• LogD (pH = 7.4): 1.3994449
• Log P: 2.1327217
• 摩尔折射率: 96.8222 cm^3
• 极化性: 38.144577 Å^3
• 极化表面积: 57.5 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: 2
• Log P: 1.97
• LOG S: -3.43
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5