N-(2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 716303
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C26H31N3O3/c1-20(31)27-22-9-10-25-21(17-22)7-8-23(28-25)18-29-14-11-26(19-30,12-15-29)13-16-32-24-5-3-2-4-6-24/h2-10,17,30H,11-16,18-19H2,1H3,(H,27,31)
• InChIKey: VCZJNUSGINCQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.24733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5776512
• LogD (pH = 7.4): 2.3164055
• Log P: 2.8901823
• 摩尔折射率: 126.5928 cm^3
• 极化性: 50.102196 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.55
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8