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

• ChemBase编号: 600365
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(CN2CCC(CN3CCCC3)(CC2)O)(c2ccccc2)COCC1
• Canonical SMILES: OC1(CCN(CC1)CC1(COCC1)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H32N2O2/c24-21(17-22-11-4-5-12-22)8-13-23(14-9-21)16-20(10-15-25-18-20)19-6-2-1-3-7-19/h1-3,6-7,24H,4-5,8-18H2
• InChIKey: ADTCDDVPBYUEGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.043951
• LogD (pH = 7.4): -2.5013204
• Log P: 1.5013702
• 摩尔折射率: 102.1937 cm^3
• 极化性: 40.057915 Å^3
• 极化表面积: 35.94 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: 2.4
• LOG S: -2.75
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5