1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 638434
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccccc2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(12-13-26)15-18-21-22-20(24(18)2)17-8-10-25(11-9-17)19(27)14-16-6-4-3-5-7-16/h3-7,17,26H,8-15H2,1-2H3
• InChIKey: QCFMSVZNJGGDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[4-(5-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-phenylethanone
• 别名: 2-[methyl({4-methyl-5-[1-(phenylacetyl)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): -0.7611322
• LogD (pH = 7.4): 0.07920849
• Log P: 0.11338612
• 摩尔折射率: 107.4478 cm^3
• 极化性: 40.500187 Å^3
• 极化表面积: 74.49 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: 1.25
• LOG S: -2.98
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7