1-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 368306
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c1-25-22-9-5-4-8-20(22)17-23(25)24(28)27-14-12-26(13-15-27)21-11-10-18-6-2-3-7-19(18)16-21/h2-9,17,21H,10-16H2,1H3
• InChIKey: QQRCXKHXMRRHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]indole
• 别名: 1-methyl-2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.797503
• LogD (pH = 7.4): 3.4836435
• Log P: 3.9181557
• 摩尔折射率: 113.789 cm^3
• 极化性: 44.42498 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.37
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2