6-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 415231
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c2c(nc(c1)C)ccc(c2)Cl)C(=O)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNC(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H26ClN3O2/c1-14-10-18(17-11-16(21)5-6-19(17)23-14)20(26)22-7-3-9-24-8-2-4-15(12-24)13-25/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3,(H,22,26)
• InChIKey: PDPKUKNFRJDWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide
• 别名: 6-chloro-N-{3-[3-(hydroxymethyl)piperidin-1-yl]propyl}-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.819837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3719198
• LogD (pH = 7.4): 0.21249203
• Log P: 1.839453
• 摩尔折射率: 104.6787 cm^3
• 极化性: 41.393368 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.06
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6