N-{4-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 589045
• 分子式: C32H34N4O3
• 平均质量: 522.63736
• 单一同位素质量: 522.26309097
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C32H34N4O3/c1-23(37)34-28-10-8-26(9-11-28)32(38)36-18-15-30(16-19-36)39-29-12-5-24(6-13-29)21-35(2)22-25-7-14-31-27(20-25)4-3-17-33-31/h3-14,17,20,30H,15-16,18-19,21-22H2,1-2H3,(H,34,37)
• InChIKey: JBJLHJKAMZJWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-{[4-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)-1-piperidinyl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.7571535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9929553
• LogD (pH = 7.4): 2.727984
• Log P: 3.9846845
• 摩尔折射率: 154.8536 cm^3
• 极化性: 60.06731 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8