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

• ChemBase编号: 681419
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(CC1)(CCc1ccccc1)CO)C
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C21H29N3O2/c1-23-16-19(15-22-23)7-8-20(26)24-13-11-21(17-25,12-14-24)10-9-18-5-3-2-4-6-18/h2-6,15-16,25H,7-14,17H2,1H3
• InChIKey: JCZTYOJMVYZIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: [1-[3-(1-methyl-1H-pyrazol-4-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): 2.3033314
• LogD (pH = 7.4): 2.3034334
• Log P: 2.3034348
• 摩尔折射率: 114.723 cm^3
• 极化性: 39.76903 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: 0.96
• LOG S: -4.4
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7