2,3-dimethoxy-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 557175
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(C(=O)NCC2CN(Cc3c4ncccc4ccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)C(=O)NCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H29N3O3/c1-30-22-12-4-11-21(24(22)31-2)25(29)27-15-18-7-6-14-28(16-18)17-20-9-3-8-19-10-5-13-26-23(19)20/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H,27,29)
• InChIKey: VUEKUBAVGIHJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(8-quinolinylmethyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.821187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06914003
• LogD (pH = 7.4): 1.5138034
• Log P: 3.143311
• 摩尔折射率: 121.6637 cm^3
• 极化性: 48.107864 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5