N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-3-carboxamide

• ChemBase编号: 472023
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CN(CCC1)C)Cl)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H26ClN3O/c1-15-20-12-19(24)11-18(13-25-23(28)17-9-6-10-27(2)14-17)22(20)26-21(15)16-7-4-3-5-8-16/h3-5,7-8,11-12,17,26H,6,9-10,13-14H2,1-2H3,(H,25,28)
• InChIKey: LEWRXTVAADVVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11106
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0663252
• LogD (pH = 7.4): 2.57238
• Log P: 4.3438487
• 摩尔折射率: 115.4937 cm^3
• 极化性: 46.89182 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.89
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4