1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 598050
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(=O)Nc2ccc(c3[nH]c4c(c3)cccc4)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C27H31N5O/c1-3-32-18-23(19(2)30-32)17-31-14-12-21(13-15-31)27(33)28-24-10-8-20(9-11-24)26-16-22-6-4-5-7-25(22)29-26/h4-11,16,18,21,29H,3,12-15,17H2,1-2H3,(H,28,33)
• InChIKey: VKTFKMGVNVNUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-3-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): 1.3194593
• LogD (pH = 7.4): 3.092908
• Log P: 4.0040817
• 摩尔折射率: 145.6036 cm^3
• 极化性: 53.205902 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: -6.76
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5