4-methoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 864709
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: n1c(n(nc1)C)CCNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)26-11-8-17(9-12-26)29-19-13-16(5-6-18(19)28-4)21(27)22-10-7-20-23-14-24-25(20)3/h5-6,13-15,17H,7-12H2,1-4H3,(H,22,27)
• InChIKey: YUINQJCFHPULFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.704449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8676368
• LogD (pH = 7.4): -0.25225323
• Log P: 1.3084015
• 摩尔折射率: 124.2945 cm^3
• 极化性: 42.865536 Å^3
• 极化表面积: 81.51 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.25
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8