1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 784180
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)C(N2CC(CCC2)C)C)Cc2n(cnc2)CCC1
• Canonical SMILES: CC1CCCN(C1)C(C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C16H26N4O/c1-13-5-3-6-18(10-13)14(2)16(21)19-7-4-8-20-12-17-9-15(20)11-19/h9,12-14H,3-8,10-11H2,1-2H3
• InChIKey: WRVXAEMEHRWOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 8-[2-(3-methyl-1-piperidinyl)propanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2503607
• LogD (pH = 7.4): -0.1927443
• Log P: 0.73078054
• 摩尔折射率: 84.0338 cm^3
• 极化性: 32.35566 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2