1-methyl-N-[1-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 325680
• 分子式: C23H31F3N6O
• 平均质量: 464.5270496
• 单一同位素质量: 464.2511443
• SMILES: c1(n2c(nn1)CCN(Cc1c(C(F)(F)F)cccc1)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C23H31F3N6O/c1-16(27-22(33)17-7-10-30(2)11-8-17)21-29-28-20-9-12-31(13-14-32(20)21)15-18-5-3-4-6-19(18)23(24,25)26/h3-6,16-17H,7-15H2,1-2H3,(H,27,33)
• InChIKey: MGIFWPLUSYHJLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(7-{[2-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-methyl-N-(1-{7-[2-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.9634285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5348663
• LogD (pH = 7.4): -0.17855138
• Log P: 1.8735443
• 摩尔折射率: 122.7765 cm^3
• 极化性: 45.31966 Å^3
• 极化表面积: 66.29 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: 0.48
• LOG S: -3.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5