1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 576894
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(nccc1C)CCC(=O)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C22H31N3O2/c1-19-10-14-23-25(19)16-11-21(27)24-15-6-13-22(17-24,18-26)12-5-9-20-7-3-2-4-8-20/h2-4,7-8,10,14,26H,5-6,9,11-13,15-18H2,1H3
• InChIKey: QJBKRQRFKIJHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: [1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-(3-phenylpropyl)-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): 2.7357666
• LogD (pH = 7.4): 2.7361465
• Log P: 2.7361515
• 摩尔折射率: 119.1951 cm^3
• 极化性: 41.614304 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: 2.56
• LOG S: -4.88
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8