1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 548563
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: C1(=O)C(O)(CNCCc2nnc(s2)C)CCCN1CCC1CCCCC1
• Canonical SMILES: Cc1nnc(s1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H32N4O2S/c1-15-21-22-17(26-15)8-11-20-14-19(25)10-5-12-23(18(19)24)13-9-16-6-3-2-4-7-16/h16,20,25H,2-14H2,1H3
• InChIKey: IXHZPNLOIJUAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4881691
• LogD (pH = 7.4): 0.17242372
• Log P: 1.3427854
• 摩尔折射率: 104.7708 cm^3
• 极化性: 40.309708 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8