N-[2-(pyridin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide

• ChemBase编号: 531419
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C1(Oc2c3c(nccc3)ccc2)(C(=O)NCCc2ncccc2)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccc2c1cccn2)NCCc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c27-21(26-14-9-17-5-1-2-12-24-17)22(10-15-23-16-11-22)28-20-8-3-7-19-18(20)6-4-13-25-19/h1-8,12-13,23H,9-11,14-16H2,(H,26,27)
• InChIKey: FPQFUXMXBXKIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• 别名: N-(2-pyridin-2-ylethyl)-4-(quinolin-5-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.899194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.759898
• LogD (pH = 7.4): -0.61317706
• Log P: 1.5651367
• 摩尔折射率: 106.0751 cm^3
• 极化性: 43.068295 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.67
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6