N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide

• ChemBase编号: 436657
• 分子式: C31H33N3O4S
• 平均质量: 543.67642
• 单一同位素质量: 543.21917755
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CC2Oc3c(OC2)cccc3)cc2c(n1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2ccc(cc2cc1CN(C(=O)Cc1cscc1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C31H33N3O4S/c1-21-6-7-27-23(14-21)16-24(31(32-27)33-11-8-25(35)9-12-33)17-34(30(36)15-22-10-13-39-20-22)18-26-19-37-28-4-2-3-5-29(28)38-26/h2-7,10,13-14,16,20,25-26,35H,8-9,11-12,15,17-19H2,1H3
• InChIKey: ACSNBAMOTSJJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.454836
• LogD (pH = 7.4): 4.815215
• Log P: 4.822576
• 摩尔折射率: 152.8451 cm^3
• 极化性: 59.65072 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.97
• LOG S: -8.1
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7