1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 715420
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29N5O/c1-18-22(15-27-30(18)2)17-31-12-6-9-21(16-31)26(32)28-23-10-5-8-19(13-23)25-14-20-7-3-4-11-24(20)29-25/h3-5,7-8,10-11,13-15,21,29H,6,9,12,16-17H2,1-2H3,(H,28,32)
• InChIKey: IBMJYXBZXVUUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.761557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96257704
• LogD (pH = 7.4): 2.706276
• Log P: 3.8713725
• 摩尔折射率: 141.2592 cm^3
• 极化性: 51.362225 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.47
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5