3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 616903
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCC(n2cnnc2)CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C21H29N5O3/c1-29-19-5-2-4-17(12-19)13-25-9-3-8-21(28,20(25)27)14-24-10-6-18(7-11-24)26-15-22-23-16-26/h2,4-5,12,15-16,18,28H,3,6-11,13-14H2,1H3
• InChIKey: LSDMKEDYHDQZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4455185
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4564834
• LogD (pH = 7.4): -1.9683691
• Log P: -0.16638932
• 摩尔折射率: 111.8961 cm^3
• 极化性: 42.307884 Å^3
• 极化表面积: 83.72 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: 0.64
• LOG S: -2.66
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6