1,7-dimethyl-2-[3-(3-methylphenyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 857829
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C23H26N2O/c1-16-7-4-9-18(13-16)20-11-6-12-25(15-20)23(26)21-14-19-10-5-8-17(2)22(19)24(21)3/h4-5,7-10,13-14,20H,6,11-12,15H2,1-3H3
• InChIKey: LPJQCTKXHXIZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[3-(3-methylphenyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[3-(3-methylphenyl)piperidine-1-carbonyl]indole
• 别名: 1,7-dimethyl-2-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.889663
• LogD (pH = 7.4): 4.889663
• Log P: 4.889663
• 摩尔折射率: 107.5815 cm^3
• 极化性: 41.799335 Å^3
• 极化表面积: 25.24 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: 1
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.03
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2