1-(piperidin-4-yl)-4-(quinolin-5-ylmethyl)-1,4-diazepan-6-ol

• ChemBase编号: 751581
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(CC(CN(Cc2c3c(nccc3)ccc2)CC1)O)C1CCNCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCNCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H28N4O/c25-18-14-23(11-12-24(15-18)17-6-9-21-10-7-17)13-16-3-1-5-20-19(16)4-2-8-22-20/h1-5,8,17-18,21,25H,6-7,9-15H2
• InChIKey: OVTHREGCCXRXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-4-yl)-4-(quinolin-5-ylmethyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(piperidin-4-yl)-4-(quinolin-5-ylmethyl)-1,4-diazepan-6-ol
• 别名: 1-piperidin-4-yl-4-(quinolin-5-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4719634
• LogD (pH = 7.4): -3.325223
• Log P: 0.93284005
• 摩尔折射率: 100.691 cm^3
• 极化性: 40.990814 Å^3
• 极化表面积: 51.63 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: 2
• Log P: 0.94
• LOG S: -1.48
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3