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

• ChemBase编号: 382120
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: n1(c(nnc1C1CCN(C(=O)CCSC)CC1)CN(CCO)C)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1C)CN(CCO)C
• InChI: InChI=1S/C16H29N5O2S/c1-19(9-10-22)12-14-17-18-16(20(14)2)13-4-7-21(8-5-13)15(23)6-11-24-3/h13,22H,4-12H2,1-3H3
• InChIKey: JKPVGJXHLVRKQU-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]-3-(methylsulfanyl)propan-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]-3-(methylsulfanyl)propan-1-one
• 别名: 2-{methyl[(4-methyl-5-{1-[3-(methylthio)propanoyl]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): -1.5373288
• LogD (pH = 7.4): -0.69698805
• Log P: -0.6628104
• 摩尔折射率: 99.8071 cm^3
• 极化性: 37.672565 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8