(3R,4S)-3,4-dimethyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 789596
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1C[C@H]([C@](CC1)(O)C)C)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CC[C@]([C@@H](C1)C)(C)O)N1CCOCC1
• InChI: InChI=1S/C22H31N3O2/c1-16-4-5-18-13-19(15-24-7-6-22(3,26)17(2)14-24)21(23-20(18)12-16)25-8-10-27-11-9-25/h4-5,12-13,17,26H,6-11,14-15H2,1-3H3/t17-,22+/m1/s1
• InChIKey: ULZPSPJDTNAHAC-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16375944
• LogD (pH = 7.4): 1.904696
• Log P: 3.1476793
• 摩尔折射率: 110.1587 cm^3
• 极化性: 43.334957 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.59
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 3