2-(3-methoxyphenyl)-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 865691
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-18(14(2)22(3)21-13)20-19(24)23-11-6-5-10-17(23)15-8-7-9-16(12-15)25-4/h7-9,12,17H,5-6,10-11H2,1-4H3,(H,20,24)
• InChIKey: BFTAMKRDJDORHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-(trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-(trimethylpyrazol-4-yl)piperidine-1-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.278846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5597541
• LogD (pH = 7.4): 2.5604255
• Log P: 2.5604894
• 摩尔折射率: 110.9237 cm^3
• 极化性: 37.18734 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3