N'-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N'-(2-methoxyethyl)butanediamide

• ChemBase编号: 337738
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CCC(=O)N)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CCC(=O)N)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H33N3O3/c1-28-12-11-25(22(27)9-8-21(23)26)16-17-5-4-10-24(15-17)20-13-18-6-2-3-7-19(18)14-20/h2-3,6-7,17,20H,4-5,8-16H2,1H3,(H2,23,26)
• InChIKey: APKHSLFWLXBJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N'-(2-methoxyethyl)butanediamide
• IUPAC传统名: N'-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N'-(2-methoxyethyl)succinamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)succinamide

理论计算性质

JChem

• Acid pKa: 16.278633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3507073
• LogD (pH = 7.4): -1.0516388
• Log P: 1.0297619
• 摩尔折射率: 110.536 cm^3
• 极化性: 42.81638 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.95
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8