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

• ChemBase编号: 581783
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(C1CN(Cc2cocc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cocc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H23N3O3/c26-22(18-5-4-11-25(15-18)14-17-9-12-27-16-17)24-20-7-1-2-8-21(20)28-19-6-3-10-23-13-19/h1-3,6-10,12-13,16,18H,4-5,11,14-15H2,(H,24,26)
• InChIKey: ZUZSWCLCCOQRTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.098198 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.217712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1979554
• LogD (pH = 7.4): 2.0124614
• Log P: 3.0008228
• 摩尔折射率: 107.7032 cm^3

Provided by Chembridge

• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.32