N1-[4-(pyridin-2-ylmethoxy)phenyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 382370
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H22N4O3/c20-18(24)14-8-11-23(12-9-14)19(25)22-15-4-6-17(7-5-15)26-13-16-3-1-2-10-21-16/h1-7,10,14H,8-9,11-13H2,(H2,20,24)(H,22,25)
• InChIKey: BNZHKFLTHRKGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-[4-(pyridin-2-ylmethoxy)phenyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-[4-(pyridin-2-ylmethoxy)phenyl]piperidine-1,4-dicarboxamide
• 别名: N~1~-[4-(pyridin-2-ylmethoxy)phenyl]piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.011323
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0136576
• LogD (pH = 7.4): 1.0214319
• Log P: 1.0215322
• 摩尔折射率: 97.9919 cm^3
• 极化性: 37.254314 Å^3
• 极化表面积: 97.55 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: -0.05
• LOG S: -1.75
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5