{4-[(3-methoxyphenyl)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methanol

• ChemBase编号: 736532
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2CCC(Cc3cc(OC)ccc3)(CC2)CO)cn(nc1)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cnn(c1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-16(2)24-14-18(13-22-24)20(26)23-9-7-21(15-25,8-10-23)12-17-5-4-6-19(11-17)27-3/h4-6,11,13-14,16,25H,7-10,12,15H2,1-3H3
• InChIKey: POUOQNANTXILLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: [1-(1-isopropylpyrazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0498319
• LogD (pH = 7.4): 2.0498438
• Log P: 2.0498438
• 摩尔折射率: 117.1002 cm^3
• 极化性: 40.241283 Å^3
• 极化表面积: 67.59 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: 1.66
• LOG S: -4.24
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4