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

• ChemBase编号: 616617
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: n1(cc(c2c1cccc2)CN1CCC(C(=O)OCC)(CC2CC2)CC1)CC(=O)N
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cn(c2c1cccc2)CC(=O)N)CC1CC1
• InChI: InChI=1S/C23H31N3O3/c1-2-29-22(28)23(13-17-7-8-17)9-11-25(12-10-23)14-18-15-26(16-21(24)27)20-6-4-3-5-19(18)20/h3-6,15,17H,2,7-14,16H2,1H3,(H2,24,27)
• InChIKey: FSZZKPCRCCNDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[1-(carbamoylmethyl)indol-3-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-amino-2-oxoethyl)-1H-indol-3-yl]methyl}-4-(cyclopropylmethyl)-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): -0.3250552
• LogD (pH = 7.4): 1.3556265
• Log P: 2.7523787
• 摩尔折射率: 112.8397 cm^3
• 极化性: 45.19441 Å^3
• 极化表面积: 77.56 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.56
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 7