1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 501241
• 分子式: C29H31N3O2S
• 平均质量: 485.64034
• 单一同位素质量: 485.21369825
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C29H31N3O2S/c1-31(20-23-6-9-28-25(17-23)3-2-13-30-28)19-22-4-7-26(8-5-22)34-27-10-14-32(15-11-27)29(33)18-24-12-16-35-21-24/h2-9,12-13,16-17,21,27H,10-11,14-15,18-20H2,1H3
• InChIKey: KUSHDAFTKQRRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-1-(6-quinolinyl)-N-(4-{[1-(3-thienylacetyl)-4-piperidinyl]oxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5158523
• LogD (pH = 7.4): 3.250881
• Log P: 4.507581
• 摩尔折射率: 141.1478 cm^3
• 极化性: 55.896343 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.22
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8