2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 708396
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)nc2c(cc1C#N)CCCC2
• Canonical SMILES: N#Cc1cc2CCCCc2nc1N1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c20-12-15-11-14-3-1-2-4-16(14)21-19(15)23-6-5-17(18(24)13-23)22-7-9-25-10-8-22/h11,17-18,24H,1-10,13H2/t17-,18-/m1/s1
• InChIKey: VDADCFQOBAQMQK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(morpholin-4-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-hydroxy-4-(4-morpholinyl)-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.207025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26914972
• LogD (pH = 7.4): 1.6196057
• Log P: 1.7583522
• 摩尔折射率: 97.0459 cm^3
• 极化性: 36.8476 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.06
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 2