3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 320966
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1sc(cc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1ccc(s1)C
• InChI: InChI=1S/C20H26N2O2S/c1-15-5-3-6-17(11-15)13-22-10-4-9-20(24,19(22)23)14-21-12-18-8-7-16(2)25-18/h3,5-8,11,21,24H,4,9-10,12-14H2,1-2H3
• InChIKey: CDOGXPFHRLGASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(5-methylthiophen-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[(5-methyl-2-thienyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66795367
• LogD (pH = 7.4): 2.3507087
• Log P: 3.450234
• 摩尔折射率: 102.1495 cm^3
• 极化性: 39.451324 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6