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

• ChemBase编号: 379691
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(cnn1)C)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1nncn1C)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O3/c1-24-13-21-23-19(24)12-25-9-7-15(8-10-25)28-18-11-16(27-2)5-6-17(18)20(26)22-14-3-4-14/h5-6,11,13-15H,3-4,7-10,12H2,1-2H3,(H,22,26)
• InChIKey: CMSPLRRKWUSDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7177397
• LogD (pH = 7.4): 0.13190508
• Log P: 0.16698426
• 摩尔折射率: 107.6291 cm^3
• 极化性: 40.316525 Å^3
• 极化表面积: 81.51 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: 0.78
• LOG S: -2.68
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7