N-benzyl-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 790732
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C1(C(=O)NCc2ccccc2)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc2c(c1)cccn2)NCc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21(25-16-17-5-2-1-3-6-17)22(10-13-23-14-11-22)27-19-8-9-20-18(15-19)7-4-12-24-20/h1-9,12,15,23H,10-11,13-14,16H2,(H,25,26)
• InChIKey: WNCBWDJHDZPPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-benzyl-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.033687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7736703
• LogD (pH = 7.4): 0.2872471
• Log P: 2.4643245
• 摩尔折射率: 104.0548 cm^3
• 极化性: 42.139557 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5