N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 399107
• 分子式: C31H34ClN3O5
• 平均质量: 564.07176
• 单一同位素质量: 563.21869888
• SMILES: c1(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)Cc2occc2)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(Cl)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)Cc1ccco1
• InChI: InChI=1S/C31H34ClN3O5/c1-38-26-9-10-29(39-2)23(14-26)15-30(37)35(19-27-6-4-12-40-27)18-24-13-22-7-8-25(32)16-28(22)33-31(24)34-11-3-5-21(17-34)20-36/h4,6-10,12-14,16,21,36H,3,5,11,15,17-20H2,1-2H3
• InChIKey: OHCHAKTYHDOAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-2-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-2-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6770134
• LogD (pH = 7.4): 4.728966
• Log P: 4.729672
• 摩尔折射率: 155.4354 cm^3
• 极化性: 60.536213 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.92
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 8