{3-[(3-chlorophenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 601876
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1n[nH]c(c1)CC(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H30ClN3O/c1-16(2)9-19-11-20(24-23-19)13-25-8-4-7-21(14-25,15-26)12-17-5-3-6-18(22)10-17/h3,5-6,10-11,16,26H,4,7-9,12-15H2,1-2H3,(H,23,24)
• InChIKey: GKNIJVSAFJETKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.276595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2696059
• LogD (pH = 7.4): 3.901855
• Log P: 4.2489557
• 摩尔折射率: 108.8764 cm^3
• 极化性: 41.947582 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 4.18
• LOG S: -4.11
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6