N-[2-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 501639
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: n1c2c(cc(NC(=O)C)cc2)ccc1CN(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(Cc1ccc2c(n1)ccc(c2)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O/c1-21(32)28-25-12-13-27-24(17-25)10-11-26(29-27)20-31(16-14-22-7-4-3-5-8-22)19-23-9-6-15-30(2)18-23/h3-5,7-8,10-13,17,23H,6,9,14-16,18-20H2,1-2H3,(H,28,32)
• InChIKey: UIPHMKNFKMVDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)amino}methyl)quinolin-6-yl]acetamide
• 别名: N-(2-{[[(1-methyl-3-piperidinyl)methyl](2-phenylethyl)amino]methyl}-6-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2609345
• LogD (pH = 7.4): 1.4805607
• Log P: 3.9335775
• 摩尔折射率: 132.4007 cm^3
• 极化性: 52.161846 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 4.9
• LOG S: -3.97
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8