[(3R,5R)-5-(morpholin-4-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 542679
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H31N3O3/c25-15-17-9-16(12-23-5-7-27-8-6-23)13-24(14-17)21(26)19-10-18-3-1-2-4-20(18)22-11-19/h10-11,16-17,25H,1-9,12-15H2/t16-,17-/m1/s1
• InChIKey: OECQWAAQBSSNBX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-(morpholin-4-ylmethyl)-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.11813
• LogD (pH = 7.4): 0.43167415
• Log P: 0.6600501
• 摩尔折射率: 105.3776 cm^3
• 极化性: 40.39408 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.82
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4