{1-[2-(morpholin-4-yl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 418862
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1N1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c28-20-25(12-16-31-21-7-2-1-3-8-21)11-6-13-27(19-25)24(29)22-9-4-5-10-23(22)26-14-17-30-18-15-26/h1-5,7-10,28H,6,11-20H2
• InChIKey: ZSKNOSDCYWGMQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(morpholin-4-yl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(morpholin-4-yl)benzoyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[2-(4-morpholinyl)benzoyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8153915
• LogD (pH = 7.4): 2.815392
• Log P: 2.815392
• 摩尔折射率: 122.0089 cm^3
• 极化性: 46.525723 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.36
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7