1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 634007
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H27N3O4/c1-29-17-22-12-11-21(31-22)16-27-14-3-2-6-23(27)24(28)26-18-7-9-19(10-8-18)30-20-5-4-13-25-15-20/h4-5,7-13,15,23H,2-3,6,14,16-17H2,1H3,(H,26,28)
• InChIKey: AGTUXJXFXZXUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-{[5-(methoxymethyl)-2-furyl]methyl}-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.690775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7067763
• LogD (pH = 7.4): 2.9390152
• Log P: 3.0278895
• 摩尔折射率: 118.7693 cm^3
• 极化性: 45.470943 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.91
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7