1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 596845
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(c(n(nc1C)CC)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-4-30-19(3)22(18(2)28-30)17-29-15-9-8-12-23(29)25(31)27-20-13-14-24(26-16-20)32-21-10-6-5-7-11-21/h5-7,10-11,13-14,16,23H,4,8-9,12,15,17H2,1-3H3,(H,27,31)
• InChIKey: ADUHIEKGXZCMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.445402
• LogD (pH = 7.4): 3.7567968
• Log P: 3.881922
• 摩尔折射率: 138.6405 cm^3
• 极化性: 48.171745 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6