N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 761306
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H30N4O3/c1-14-9-15(2)23(21-14)13-19(6-7-19)12-20-18(25)16-5-4-8-22(10-16)17(24)11-26-3/h9,16H,4-8,10-13H2,1-3H3,(H,20,25)
• InChIKey: PSXUZUWPDTZALD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.601433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014091635
• LogD (pH = 7.4): 0.017077021
• Log P: 0.017115219
• 摩尔折射率: 110.2156 cm^3
• 极化性: 38.12853 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7