{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 563951
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(nn(c1)C)C)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(nc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O2/c1-16-18(12-22(2)21-16)13-23-9-5-8-20(14-23,15-24)11-17-6-4-7-19(10-17)25-3/h4,6-7,10,12,24H,5,8-9,11,13-15H2,1-3H3
• InChIKey: DNMBIYAEHHXMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6851508
• LogD (pH = 7.4): 1.0625635
• Log P: 2.2071428
• 摩尔折射率: 112.0412 cm^3
• 极化性: 38.839336 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.69
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5