1-(1H-indol-7-ylmethyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 401080
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(CC(CN(Cc2c3[nH]ccc3ccc2)CC1)O)c1ccncc1
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H22N4O/c24-18-13-22(10-11-23(14-18)17-5-7-20-8-6-17)12-16-3-1-2-15-4-9-21-19(15)16/h1-9,18,21,24H,10-14H2
• InChIKey: BOSMAYUGTJVNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-7-ylmethyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-indol-7-ylmethyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(1H-indol-7-ylmethyl)-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.491471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.226521
• LogD (pH = 7.4): -0.4400132
• Log P: 1.903637
• 摩尔折射率: 96.0414 cm^3
• 极化性: 37.85813 Å^3
• 极化表面积: 55.39 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.76
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3