[3-(3-phenylpropyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 318902
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: n1(ncc(c1)CN1CC(CO)(CCCc2ccccc2)CCC1)C(C)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H33N3O/c1-19(2)25-16-21(14-23-25)15-24-13-7-12-22(17-24,18-26)11-6-10-20-8-4-3-5-9-20/h3-5,8-9,14,16,19,26H,6-7,10-13,15,17-18H2,1-2H3
• InChIKey: KKTJGOYJKWRHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.239689
• LogD (pH = 7.4): 3.013712
• Log P: 3.8959641
• 摩尔折射率: 119.3559 cm^3
• 极化性: 41.947556 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.28
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7