1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-phenoxybutan-1-one

• ChemBase编号: 853851
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCCOc2ccccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)CCCOc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-19(10-6-15-25-18-8-2-1-3-9-18)22-14-7-11-20(24,17-22)16-21-12-4-5-13-21/h1-3,8-9,24H,4-7,10-17H2
• InChIKey: LCAKGDFFDGQXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-phenoxybutan-1-one
• 别名: 1-(4-phenoxybutanoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.751267
• LogD (pH = 7.4): -0.34091306
• Log P: 1.5833145
• 摩尔折射率: 98.629 cm^3
• 极化性: 38.683617 Å^3
• 极化表面积: 53.01 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: 2.49
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7