methyl 4-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 441988
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(NC(=O)C2CCN(C(=O)OC)CC2)ccc1
• Canonical SMILES: COC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-22(27)25-11-9-15(10-12-25)21(26)23-18-7-4-6-16(13-18)20-14-17-5-2-3-8-19(17)24-20/h2-8,13-15,24H,9-12H2,1H3,(H,23,26)
• InChIKey: QEAYQIXOXWNGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{[3-(1H-indol-2-yl)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: methyl 4-({[3-(1H-indol-2-yl)phenyl]amino}carbonyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.810923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.209756
• LogD (pH = 7.4): 3.209756
• Log P: 3.209756
• 摩尔折射率: 108.6423 cm^3
• 极化性: 43.593227 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4