3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}piperidin-3-ol

• ChemBase编号: 492429
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c12n(cnc2)CCCN(C1)CC1(O)CNCCC1
• Canonical SMILES: OC1(CCCNC1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H22N4O/c18-13(3-1-4-14-9-13)10-16-5-2-6-17-11-15-7-12(17)8-16/h7,11,14,18H,1-6,8-10H2
• InChIKey: WAFGPKLUWDFFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}piperidin-3-ol
• IUPAC传统名: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}piperidin-3-ol
• 别名: 3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.049792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3870926
• LogD (pH = 7.4): -3.3831103
• Log P: -0.83688766
• 摩尔折射率: 71.3436 cm^3
• 极化性: 27.6893 Å^3
• 极化表面积: 53.32 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: 2
• Log P: -0.51
• LOG S: 0.42
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 2