N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 614745
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)CC(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-5-7-19(8-6-15)27-21(9-11-22-12-10-21)20(26)23-17(3)14-25-18(4)13-16(2)24-25/h5-8,13,17,22H,9-12,14H2,1-4H3,(H,23,26)
• InChIKey: QOWWNTACUUIGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.026147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1174164
• LogD (pH = 7.4): -0.103726864
• Log P: 2.0727055
• 摩尔折射率: 117.7145 cm^3
• 极化性: 41.274193 Å^3
• 极化表面积: 68.18 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: 2.25
• LOG S: -3.83
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6