2-(4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 671019
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC(CC1)Oc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H29N3O3/c1-15-20(16(2)23(21-15)12-13-24)14-22-10-8-19(9-11-22)26-18-6-4-17(25-3)5-7-18/h4-7,19,24H,8-14H2,1-3H3
• InChIKey: ZIVAUUFQCQOCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(4-methoxyphenoxy)-1-piperidinyl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1373891
• LogD (pH = 7.4): 0.6368878
• Log P: 1.477872
• 摩尔折射率: 113.985 cm^3
• 极化性: 39.51459 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.65
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7