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

• ChemBase编号: 551646
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(n1)ccc(c2)NC(=O)C)CC1CCCCO1
• InChI: InChI=1S/C24H33N3O3/c1-18(29)25-20-7-8-23-19(14-20)5-6-21(26-23)16-27-11-9-24(17-28,10-12-27)15-22-4-2-3-13-30-22/h5-8,14,22,28H,2-4,9-13,15-17H2,1H3,(H,25,29)
• InChIKey: TZCHZKDORWKHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.247263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1564701
• LogD (pH = 7.4): 1.5716212
• Log P: 2.1092904
• 摩尔折射率: 118.8963 cm^3
• 极化性: 47.144855 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.87
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6