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

• ChemBase编号: 724367
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(cnc2)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cncc(c1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-10-16(12-20-11-14)19(27)25-6-4-15(5-7-25)18-22-21-17(24(18)3)13-23(2)8-9-26/h10-12,15,26H,4-9,13H2,1-3H3
• InChIKey: UMZKVMLYNQTPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({4-methyl-5-[1-(5-methylpyridine-3-carbonyl)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-(5-methylpyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amino]ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(5-methylpyridin-3-yl)carbonyl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4604406
• LogD (pH = 7.4): -0.60539937
• Log P: -0.5710303
• 摩尔折射率: 106.2807 cm^3
• 极化性: 39.330853 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6