1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 567688
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)C(Cn1nccc1)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C(Cn1cccn1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-18(16-24-13-5-12-22-24)20(26)23-14-10-21(17-25,11-15-23)9-8-19-6-3-2-4-7-19/h2-7,12-13,18,25H,8-11,14-17H2,1H3
• InChIKey: YAHHSMHPFAVVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: [1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.105164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.478966
• LogD (pH = 7.4): 2.4790986
• Log P: 2.4791002
• 摩尔折射率: 114.1729 cm^3
• 极化性: 39.851322 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7