1-[4-(2-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-oxoethoxy)phenyl]propan-1-one

• ChemBase编号: 599624
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C22H26N2O4/c1-2-20(25)16-5-7-19(8-6-16)28-15-21(26)24-12-9-17(10-13-24)22(27)18-4-3-11-23-14-18/h3-8,11,14,17,22,27H,2,9-10,12-13,15H2,1H3
• InChIKey: KFWBQBIABCFEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-oxoethoxy)phenyl]propan-1-one
• IUPAC传统名: 1-[4-(2-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-oxoethoxy)phenyl]propan-1-one
• 别名: 1-[4-(2-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-oxoethoxy)phenyl]propan-1-one

理论计算性质

JChem

• Acid pKa: 13.982276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4802
• LogD (pH = 7.4): 1.5365975
• Log P: 1.5373788
• 摩尔折射率: 105.9193 cm^3
• 极化性: 41.10718 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.64
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7