2-({[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 705655
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H26N2O3/c25-22(18-10-14-26-21-7-2-1-5-17(21)15-18)24-12-8-20(9-13-24)27-16-19-6-3-4-11-23-19/h1-7,11,18,20H,8-10,12-16H2
• InChIKey: IQDAOUSBNJLJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 2-({[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 2-({[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)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): 2.1490726
• LogD (pH = 7.4): 2.1571095
• Log P: 2.1572132
• 摩尔折射率: 103.2973 cm^3
• 极化性: 40.393993 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.84
• LOG S: -3.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4