(1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase编号: 350967
• 分子式: C18H33N3O4S
• 平均质量: 387.53732
• 单一同位素质量: 387.21917755
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCCC(C1)CO
• InChI: InChI=1S/C18H33N3O4S/c1-15(2)6-10-26(23,24)18-19-11-17(21(18)8-9-25-3)13-20-7-4-5-16(12-20)14-22/h11,15-16,22H,4-10,12-14H2,1-3H3
• InChIKey: VCSVYNVVPGGXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: [1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-3-piperidinyl]methanol

理论计算性质

JChem

• LogD (pH = 7.4): 0.99550545
• Log P: 1.0007572
• 摩尔折射率: 103.6328 cm^3
• 极化性: 40.980396 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.431446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7071555

Provided by Chembridge

• Log P: 1.07
• LOG S: -1.76
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1