N-methyl-N-(1-methylpiperidin-4-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 518718
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C23H37N3O2/c1-7-10-26-16(2)18(22-19(26)14-23(3,4)15-20(22)27)13-21(28)25(6)17-8-11-24(5)12-9-17/h17H,7-15H2,1-6H3
• InChIKey: LLVUYZCARZUBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0052163494
• LogD (pH = 7.4): 1.7361463
• Log P: 2.3197002
• 摩尔折射率: 115.834 cm^3
• 极化性: 44.195747 Å^3
• 极化表面积: 45.55 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3