2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 494649
• 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)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c1-25-22-9-5-4-7-19(22)16-23(25)24(28)26-14-11-21(12-15-26)27-13-10-18-6-2-3-8-20(18)17-27/h2-9,16,21H,10-15,17H2,1H3
• InChIKey: IAMSSYXCFZKPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.12530538
• LogD (pH = 7.4): 1.7375916
• Log P: 3.304845
• 摩尔折射率: 114.1638 cm^3
• 极化性: 44.50177 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: 2.73
• LOG S: -4.25
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2