[1-(4-methyl-1H-imidazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 582516
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CCC(CC2)(CO)CCCc2ccccc2)c(nc[nH]1)C
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H27N3O2/c1-16-18(22-15-21-16)19(25)23-12-10-20(14-24,11-13-23)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,24H,5,8-14H2,1H3,(H,21,22)
• InChIKey: PRXGCNOSYDXEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methyl-1H-imidazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-methyl-3H-imidazole-4-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.923941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6968676
• LogD (pH = 7.4): 1.8261988
• Log P: 1.8283107
• 摩尔折射率: 99.192 cm^3
• 极化性: 37.729855 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6