5,6-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: 369177
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H27N5O2/c1-13-12-16(19(26)21-14(13)2)20(27)24-10-7-15(8-11-24)18-23-22-17-6-4-3-5-9-25(17)18/h12,15H,3-11H2,1-2H3,(H,21,26)
• InChIKey: CTFPMWWTEBMRSF-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 11.002626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46617004
• LogD (pH = 7.4): 0.4665724
• Log P: 0.4666748
• 摩尔折射率: 106.6789 cm^3
• 极化性: 39.021214 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2