2-{methyl[(4-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol

• ChemBase编号: 561716
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccs2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C18H29N5OS/c1-14-6-11-25-16(14)12-23-7-4-15(5-8-23)18-20-19-17(22(18)3)13-21(2)9-10-24/h6,11,15,24H,4-5,7-10,12-13H2,1-3H3
• InChIKey: WWOQNNBPZBPHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[(4-methyl-5-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amino}ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(3-methyl-2-thienyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.593013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9454195
• LogD (pH = 7.4): -0.515268
• Log P: 1.2029278
• 摩尔折射率: 104.9984 cm^3
• 极化性: 39.311863 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.29
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7