1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 731400
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CO)(CCCc2ccccc2)CCC1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)CCCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c1-19-22(20(2)26(3)25-19)12-13-23(29)27-16-8-15-24(17-27,18-28)14-7-11-21-9-5-4-6-10-21/h4-6,9-10,28H,7-8,11-18H2,1-3H3
• InChIKey: PJXYRWGMOAVIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: {3-(3-phenylpropyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.232322
• LogD (pH = 7.4): 3.2348106
• Log P: 3.2348425
• 摩尔折射率: 128.9112 cm^3
• 极化性: 45.136154 Å^3
• 极化表面积: 58.36 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: 1.93
• LOG S: -5.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8