7-chloro-1-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 526787
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCCCN1CC(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cc2c(n1C)c(Cl)ccc2
• InChI: InChI=1S/C17H21ClN4O2/c1-21-14(10-12-4-2-5-13(18)16(12)21)17(24)20-6-3-8-22-9-7-19-15(23)11-22/h2,4-5,10H,3,6-9,11H2,1H3,(H,19,23)(H,20,24)
• InChIKey: GKDDWNFMAKPKSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1689909
• LogD (pH = 7.4): 0.6624914
• Log P: 0.6958421
• 摩尔折射率: 94.4176 cm^3
• 极化性: 36.91766 Å^3
• 极化表面积: 66.37 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: -0.08
• LOG S: -2.98
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 5