6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 698377
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1cnccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCOc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-18-7-6-15(13-23(18)14-16-4-1-2-9-21-16)19(25)22-10-11-26-17-5-3-8-20-12-17/h1-5,8-9,12,15H,6-7,10-11,13-14H2,(H,22,25)
• InChIKey: YMRHBYLCLGFXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-pyridinylmethyl)-N-[2-(3-pyridinyloxy)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.987175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18829814
• LogD (pH = 7.4): -0.1025205
• Log P: -0.10132938
• 摩尔折射率: 94.8892 cm^3
• 极化性: 37.082558 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.26
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7