N-[2-(morpholin-4-yl)ethyl]-4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 442881
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)cccn2)NCCN1CCOCC1
• InChI: InChI=1S/C28H35N5O2/c34-28(30-12-15-32-16-18-35-19-17-32)23-4-6-26(7-5-23)33-13-9-25(10-14-33)31-21-22-3-8-27-24(20-22)2-1-11-29-27/h1-8,11,20,25,31H,9-10,12-19,21H2,(H,30,34)
• InChIKey: SLKFARJYJNQTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(quinolin-6-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-{4-[(6-quinolinylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4294847
• LogD (pH = 7.4): 0.1588588
• Log P: 2.481636
• 摩尔折射率: 140.2456 cm^3
• 极化性: 54.91503 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.88
• LOG S: -4.49
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8