N-(2-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 758114
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-19(31)27-24-8-4-9-25-23(24)11-10-21(28-25)16-29-13-5-12-26(17-29,18-30)15-20-6-3-7-22(14-20)32-2/h3-4,6-11,14,30H,5,12-13,15-18H2,1-2H3,(H,27,31)
• InChIKey: RHTOKHOXDMCBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.519274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.70516527
• LogD (pH = 7.4): 2.4631164
• Log P: 3.1247494
• 摩尔折射率: 126.8084 cm^3
• 极化性: 50.02443 Å^3
• 极化表面积: 74.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.82
• 极化表面积: 74.69 Å^2