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

• ChemBase编号: 377343
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c1-15-8-9-17(24-15)12-20-14-19(23)10-5-11-21(18(19)22)13-16-6-3-2-4-7-16/h8-9,16,20,23H,2-7,10-14H2,1H3
• InChIKey: OBHOUFIXOZUJSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54433686
• LogD (pH = 7.4): 2.22709
• Log P: 3.3266225
• 摩尔折射率: 98.2407 cm^3
• 极化性: 38.420216 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: 4.13
• LOG S: -4.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6