1-(cyclopropylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 582021
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)CC1CC1
• Canonical SMILES: O=C(C1CCCCN1CC1CC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-21(20-5-1-2-13-24(20)15-16-6-7-16)23-17-8-10-18(11-9-17)26-19-4-3-12-22-14-19/h3-4,8-12,14,16,20H,1-2,5-7,13,15H2,(H,23,25)
• InChIKey: NMYURCAKHKMUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6912775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71696407
• LogD (pH = 7.4): 2.527109
• Log P: 3.2279692
• 摩尔折射率: 102.2632 cm^3
• 极化性: 39.43894 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.71
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6