N-[1-(1H-indol-5-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 671896
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: C(=O)(NC(c1cc2c([nH]cc2)cc1)C)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)22-10-7-15(8-11-22)19(23)21-14(3)16-4-5-18-17(12-16)6-9-20-18/h4-6,9,12-15,20H,7-8,10-11H2,1-3H3,(H,21,23)
• InChIKey: QCNGHOKCPHVNTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-5-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(1H-indol-5-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[1-(1H-indol-5-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.800283
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6811565
• LogD (pH = 7.4): 0.63529545
• Log P: 2.6932068
• 摩尔折射率: 94.3742 cm^3
• 极化性: 37.835697 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.32
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4