N-(4-methoxy-2-methylphenyl)-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 617214
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: n1c2c(ccc1CN1CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-19-16-23(31-2)12-13-24(19)28-26(30)14-9-20-6-5-15-29(17-20)18-22-11-10-21-7-3-4-8-25(21)27-22/h3-4,7-8,10-13,16,20H,5-6,9,14-15,17-18H2,1-2H3,(H,28,30)
• InChIKey: ILLWTZYDHHBMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(quinolin-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(2-quinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2225802
• LogD (pH = 7.4): 3.990641
• Log P: 4.7280555
• 摩尔折射率: 125.2625 cm^3
• 极化性: 49.43325 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.33
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6