4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-6-methylquinoline

• ChemBase编号: 775187
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(c1c2c(ncc1)ccc(c2)C)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C22H29N3O2/c1-15-4-5-21-20(12-15)19(6-9-23-21)22(26)24-10-7-18(8-11-24)25-13-16(2)27-17(3)14-25/h4-6,9,12,16-18H,7-8,10-11,13-14H2,1-3H3/t16-,17+
• InChIKey: RZFOVFMTHPDPLM-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-6-methylquinoline
• IUPAC传统名: 4-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-6-methylquinoline
• 别名: 4-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-6-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13266556
• LogD (pH = 7.4): 1.895815
• Log P: 2.58377
• 摩尔折射率: 107.2555 cm^3
• 极化性: 42.574978 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2