1-[(3-phenyloxolan-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 704759
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(CN2CCC(c3cnccc3)(CC2)O)(c2ccccc2)COCC1
• Canonical SMILES: OC1(CCN(CC1)CC1(COCC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H26N2O2/c24-21(19-7-4-11-22-15-19)8-12-23(13-9-21)16-20(10-14-25-17-20)18-5-2-1-3-6-18/h1-7,11,15,24H,8-10,12-14,16-17H2
• InChIKey: CZOYYROHLYWXJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.647037
• LogD (pH = 7.4): -0.03431248
• Log P: 1.5837289
• 摩尔折射率: 99.0893 cm^3
• 极化性: 38.740795 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.61
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4