1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 596550
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(CC1)OC)O
• Canonical SMILES: COC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-7-11-21(12-8-17)14-19(24)9-2-10-22(18(19)23)13-15-3-5-16(20)6-4-15/h3-6,17,24H,2,7-14H2,1H3
• InChIKey: BADJXQQMSNAEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[(4-methoxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-[(4-methoxy-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.446308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.176016
• LogD (pH = 7.4): -0.73155266
• Log P: 1.1405331
• 摩尔折射率: 94.5361 cm^3
• 极化性: 36.538506 Å^3
• 极化表面积: 53.01 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: 1.23
• LOG S: -2.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4