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

• ChemBase编号: 431233
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1nc(cn1CCNCC1(C(=O)N(CCC2CCCCC2)CCC1)O)C
• Canonical SMILES: Cc1nnn(c1)CCNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-16-14-24(22-21-16)13-10-20-15-19(26)9-5-11-23(18(19)25)12-8-17-6-3-2-4-7-17/h14,17,20,26H,2-13,15H2,1H3
• InChIKey: CZIHSGUXAHIWNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5819174
• LogD (pH = 7.4): -0.026386209
• Log P: 1.3900975
• 摩尔折射率: 112.3008 cm^3
• 极化性: 39.32158 Å^3
• 极化表面积: 83.28 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: 1.86
• LOG S: -3.44
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8