ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 738895
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: n1(cc(c2c1cccc2)CN1CCC(C(=O)OCC)(CCc2ccccc2)CC1)CC(=O)N
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(c2c1cccc2)CC(=O)N)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-2-33-26(32)27(13-12-21-8-4-3-5-9-21)14-16-29(17-15-27)18-22-19-30(20-25(28)31)24-11-7-6-10-23(22)24/h3-11,19H,2,12-18,20H2,1H3,(H2,28,31)
• InChIKey: BTOGNEICCADTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[1-(carbamoylmethyl)indol-3-yl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-amino-2-oxoethyl)-1H-indol-3-yl]methyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.29534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94750774
• LogD (pH = 7.4): 2.6063383
• Log P: 4.0628896
• 摩尔折射率: 130.1883 cm^3
• 极化性: 51.85428 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.55
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 8