4-{4-[methyl(quinolin-5-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 530447
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(N(Cc2c3c(nccc3)ccc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C29H37N5O2/c1-32(22-24-4-2-6-28-27(24)5-3-13-30-28)25-11-15-34(16-12-25)26-9-7-23(8-10-26)29(35)31-14-17-33-18-20-36-21-19-33/h2-10,13,25H,11-12,14-22H2,1H3,(H,31,35)
• InChIKey: LIXRJFMLBCUTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[methyl(quinolin-5-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{4-[methyl(quinolin-5-ylmethyl)amino]piperidin-1-yl}-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[methyl(5-quinolinylmethyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2821783
• LogD (pH = 7.4): 0.34108463
• Log P: 2.864684
• 摩尔折射率: 145.5403 cm^3
• 极化性: 56.760914 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 3.35
• LOG S: -3.86
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8