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

• ChemBase编号: 568556
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCCO)C)O
• Canonical SMILES: OCCCN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-16(2)18-8-6-17(7-9-18)14-22-12-4-10-20(25,19(22)24)15-21(3)11-5-13-23/h6-9,16,23,25H,4-5,10-15H2,1-3H3
• InChIKey: YAFMXEUQLGAZJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5530955
• LogD (pH = 7.4): 0.036791462
• Log P: 1.6515119
• 摩尔折射率: 101.1927 cm^3
• 极化性: 39.272438 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8