1-(3-methoxypropanoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 374325
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCOC)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H25N3O4/c1-27-13-10-20(25)24-12-5-6-16(15-24)21(26)23-18-8-2-3-9-19(18)28-17-7-4-11-22-14-17/h2-4,7-9,11,14,16H,5-6,10,12-13,15H2,1H3,(H,23,26)
• InChIKey: JJAQJLNWOKURNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropanoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-methoxypropanoyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxypropanoyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3794051
• LogD (pH = 7.4): 1.4252582
• Log P: 1.4258897
• 摩尔折射率: 106.0012 cm^3
• 极化性: 40.557327 Å^3
• 极化表面积: 80.76 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: 1.53
• LOG S: -3.38
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6