{4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 425799
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C2CCN(CC2)CCc2ccccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C19H30N2O2/c22-15-18-14-21(12-13-23-16-18)19-7-10-20(11-8-19)9-6-17-4-2-1-3-5-17/h1-5,18-19,22H,6-16H2
• InChIKey: BSKCMELYAAXOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7658427
• LogD (pH = 7.4): -1.1093472
• Log P: 1.3752933
• 摩尔折射率: 94.731 cm^3
• 极化性: 37.106735 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: 2.58
• LOG S: -2.72
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5