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

• ChemBase编号: 338981
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cn(nc3)CC)CC2)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O/c1-2-31-18-19(16-27-31)17-30-13-11-21(12-14-30)26(32)28-23-9-7-20(8-10-23)25-15-22-5-3-4-6-24(22)29-25/h3-10,15-16,18,21,29H,2,11-14,17H2,1H3,(H,28,32)
• InChIKey: BDLDTYGDSCEPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-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): 1.3550042
• LogD (pH = 7.4): 3.124149
• Log P: 3.8727117
• 摩尔折射率: 141.0121 cm^3
• 极化性: 51.443024 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: 3.74
• LOG S: -6.48
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5