4-(1H-imidazol-1-ylmethyl)-1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-ol

• ChemBase编号: 463642
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(CN2CCC(Cn3cncc3)(CC2)O)(c2ccccc2)COCC1
• Canonical SMILES: OC1(CCN(CC1)CC1(COCC1)c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H27N3O2/c24-20(15-23-12-9-21-17-23)6-10-22(11-7-20)14-19(8-13-25-16-19)18-4-2-1-3-5-18/h1-5,9,12,17,24H,6-8,10-11,13-16H2
• InChIKey: MRDKZZUIQOENFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7238858
• LogD (pH = 7.4): -0.8187517
• Log P: 0.9838551
• 摩尔折射率: 98.5741 cm^3
• 极化性: 38.212738 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.65
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5