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

• ChemBase编号: 533053
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c[nH]c2c1cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H35N3O2/c1-33-14-13-31(28(32)17-24-18-29-27-11-5-4-10-26(24)27)20-21-7-6-12-30(19-21)25-15-22-8-2-3-9-23(22)16-25/h2-5,8-11,18,21,25,29H,6-7,12-17,19-20H2,1H3
• InChIKey: ROCCWSGQDNAVKZ-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}-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-(1H-indol-3-yl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5644745
• LogD (pH = 7.4): 1.8635428
• Log P: 3.9449437
• 摩尔折射率: 133.6289 cm^3
• 极化性: 52.764164 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.51
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7