6-methoxy-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 840442
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(C(=O)N2CCC(c3nnc[nH]3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H21N5O3/c1-26-12-2-3-15-13(8-12)14(9-16(24)21-15)18(25)23-6-4-11(5-7-23)17-19-10-20-22-17/h2-3,8,10-11,14H,4-7,9H2,1H3,(H,21,24)(H,19,20,22)
• InChIKey: MSCXLZWPPHGLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 9.889351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.464288
• LogD (pH = 7.4): -0.46531862
• Log P: -0.46405315
• 摩尔折射率: 97.9125 cm^3
• 极化性: 35.94686 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.09
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 3