[(4-cyclopropyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 687057
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C20H30N6/c1-15-5-4-6-17(21-15)13-25-11-9-16(10-12-25)20-23-22-19(14-24(2)3)26(20)18-7-8-18/h4-6,16,18H,7-14H2,1-3H3
• InChIKey: BSTTUEYSJRNNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1398053
• LogD (pH = 7.4): 0.5136757
• Log P: 0.92746127
• 摩尔折射率: 105.8986 cm^3
• 极化性: 40.255642 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: 0.01
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6