1-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 453125
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)C)CC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)C(=O)C)c[nH]2
• InChI: InChI=1S/C19H25N3O3/c1-13(23)22-9-3-4-15(12-22)19(24)20-8-7-14-11-21-18-6-5-16(25-2)10-17(14)18/h5-6,10-11,15,21H,3-4,7-9,12H2,1-2H3,(H,20,24)
• InChIKey: UJNYTJWBTLQJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-acetyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.653267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0170403
• LogD (pH = 7.4): 1.0170404
• Log P: 1.0170404
• 摩尔折射率: 96.1234 cm^3
• 极化性: 38.145973 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.57
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5