1-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol

• ChemBase编号: 860538
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1nn(cc1Cl)C)CCc1ccccc1
• InChI: InChI=1S/C19H24ClN3O2/c1-22-13-16(20)18(21-22)19(25)23-11-9-15(10-12-23)17(24)8-7-14-5-3-2-4-6-14/h2-6,13,15,17,24H,7-12H2,1H3
• InChIKey: OTZSNPHETIEBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• IUPAC传统名: 1-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-4-yl]-3-phenylpropan-1-ol
• 别名: 1-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9851234
• LogD (pH = 7.4): 2.9851236
• Log P: 2.9851236
• 摩尔折射率: 110.4471 cm^3
• 极化性: 37.810722 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.88
• LOG S: -3.44
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5