3-[({1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 356029
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(CN2CCC(CC2)OCc2cnccc2)(c2ccccc2)COCC1
• Canonical SMILES: c1ccc(cc1)C1(CCOC1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H28N2O2/c1-2-6-20(7-3-1)22(10-14-25-18-22)17-24-12-8-21(9-13-24)26-16-19-5-4-11-23-15-19/h1-7,11,15,21H,8-10,12-14,16-18H2
• InChIKey: VHZCVEIXRQIUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0949206
• LogD (pH = 7.4): 0.34914708
• Log P: 2.3030868
• 摩尔折射率: 103.9509 cm^3
• 极化性: 40.65989 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.9
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6