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

• ChemBase编号: 455264
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C18H26N6O2/c1-2-17-19-9-15(10-20-17)18(26)23-7-3-5-14(11-23)12-24-13-16(21-22-24)6-4-8-25/h9-10,13-14,25H,2-8,11-12H2,1H3
• InChIKey: NOAFILHVEBGQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[1-(2-ethylpyrimidine-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-1-ol
• 别名: 3-[1-({1-[(2-ethylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45687422
• LogD (pH = 7.4): 0.45689076
• Log P: 0.456891
• 摩尔折射率: 110.0941 cm^3
• 极化性: 36.942364 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.59
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 7