4-(1H-imidazol-1-ylmethyl)-1-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-ol

• ChemBase编号: 490095
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(N3CCC(CC3)(Cn3cncc3)O)ncnc2COc2c(C1)cccc2
• Canonical SMILES: OC1(CCN(CC1)c1ncnc2c1Cc1ccccc1OC2)Cn1cncc1
• InChI: InChI=1S/C21H23N5O2/c27-21(13-25-10-7-22-15-25)5-8-26(9-6-21)20-17-11-16-3-1-2-4-19(16)28-12-18(17)23-14-24-20/h1-4,7,10,14-15,27H,5-6,8-9,11-13H2
• InChIKey: YXUHSFUVUSYMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperidin-4-ol
• 别名: 1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1311741
• LogD (pH = 7.4): 1.6019559
• Log P: 1.667814
• 摩尔折射率: 107.2516 cm^3
• 极化性: 40.092728 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.0
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3