7-chloro-3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]quinolin-4-ol

• ChemBase编号: 463179
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(C(=O)N2C[C@H](C[C@@H](C2)CO)CN(C)C)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-22(2)8-12-5-13(11-24)10-23(9-12)19(26)16-7-21-17-6-14(20)3-4-15(17)18(16)25/h3-4,6-7,12-13,24H,5,8-11H2,1-2H3,(H,21,25)/t12-,13+/m1/s1
• InChIKey: ZZVVDGYBWMLZGN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]quinolin-4-ol
• IUPAC传统名: 7-chloro-3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]quinolin-4-ol
• 别名: 7-chloro-3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.791847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4523637
• LogD (pH = 7.4): -0.045456417
• Log P: 1.0885903
• 摩尔折射率: 102.1086 cm^3
• 极化性: 40.247055 Å^3
• 极化表面积: 76.9 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: 2
• Log P: 2.2
• LOG S: -3.46
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4