3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 342437
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(C1CCN(CC1)C)C)O
• Canonical SMILES: CN1CCC(CC1)N(CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-22-14-10-19(11-15-22)23(2)17-21(26)12-6-13-24(20(21)25)16-9-18-7-4-3-5-8-18/h3-5,7-8,19,26H,6,9-17H2,1-2H3
• InChIKey: FJFIPHDAFDUODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[methyl(1-methyl-4-piperidinyl)amino]methyl}-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.466022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.778111
• LogD (pH = 7.4): -1.4082025
• Log P: 1.3521124
• 摩尔折射率: 106.0503 cm^3
• 极化性: 41.37869 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6