1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 763502
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)12-17-14-20(23(4)22-17)21(25)24-10-8-18(9-11-24)26-19-7-5-6-16(3)13-19/h5-7,13-15,18H,8-12H2,1-4H3
• InChIKey: BDQQAVITRQPHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.348141
• LogD (pH = 7.4): 3.3482246
• Log P: 3.3482258
• 摩尔折射率: 115.1041 cm^3
• 极化性: 39.53678 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5