1,6-dimethyl-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 856674
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H27N5O2/c1-14-7-8-16(19(26)23(14)2)20(27)24-12-9-15(10-13-24)18-22-21-17-6-4-3-5-11-25(17)18/h7-8,15H,3-6,9-13H2,1-2H3
• InChIKey: DIDKVNNPADEJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,6-dimethyl-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyridin-2-one
• 别名: 1,6-dimethyl-3-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44648606
• LogD (pH = 7.4): 0.44698325
• Log P: 0.4469896
• 摩尔折射率: 107.2936 cm^3
• 极化性: 39.021214 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.22
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2