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

• ChemBase编号: 473301
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H31N5O/c1-3-32-19(2)23(17-28-32)18-31-14-12-21(13-15-31)27(33)29-24-10-8-20(9-11-24)26-16-22-6-4-5-7-25(22)30-26/h4-11,16-17,21,30H,3,12-15,18H2,1-2H3,(H,29,33)
• InChIKey: LHEGDJZIPNWVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3599436
• LogD (pH = 7.4): 3.1320577
• Log P: 4.072273
• 摩尔折射率: 146.1618 cm^3
• 极化性: 53.20743 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.8
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5