N-(pyridin-2-ylmethyl)-4-(quinolin-5-yloxy)piperidine-4-carboxamide

• ChemBase编号: 769785
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(C(=O)NCc2ncccc2)(Oc2c3c(nccc3)ccc2)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1cccc2c1cccn2)NCc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-20(25-15-16-5-1-2-11-23-16)21(9-13-22-14-10-21)27-19-8-3-7-18-17(19)6-4-12-24-18/h1-8,11-12,22H,9-10,13-15H2,(H,25,26)
• InChIKey: HKBYODGKPPFXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-4-(quinolin-5-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.004042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.970891
• LogD (pH = 7.4): -0.8498161
• Log P: 1.3281239
• 摩尔折射率: 101.3757 cm^3
• 极化性: 41.221928 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.38
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5