4-methoxy-N-(4-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 782021
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c1(n(cnn1)C)C1CN(C2CCN(c3ccc(NC(=O)c4ccc(cc4)OC)cc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C27H34N6O2/c1-31-19-28-30-26(31)21-4-3-15-33(18-21)24-13-16-32(17-14-24)23-9-7-22(8-10-23)29-27(34)20-5-11-25(35-2)12-6-20/h5-12,19,21,24H,3-4,13-18H2,1-2H3,(H,29,34)
• InChIKey: NHPSQSDCIYNTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(4-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 4-methoxy-N-(4-{4-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzamide
• 别名: 4-methoxy-N-{4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1,4'-bipiperidin-1'-yl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.348288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5598622
• LogD (pH = 7.4): 0.9281648
• Log P: 2.735738
• 摩尔折射率: 142.085 cm^3
• 极化性: 52.287918 Å^3
• 极化表面积: 75.52 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: 2.13
• LOG S: -6.19
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5