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

• ChemBase编号: 705354
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCCN1Cc1cscc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H23N3O2S/c26-22(21-5-1-2-12-25(21)15-17-10-13-28-16-17)24-18-6-8-19(9-7-18)27-20-4-3-11-23-14-20/h3-4,6-11,13-14,16,21H,1-2,5,12,15H2,(H,24,26)
• InChIKey: AJQVVIONEDGXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.690825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1905584
• LogD (pH = 7.4): 3.734073
• Log P: 3.952307
• 摩尔折射率: 112.0396 cm^3
• 极化性: 42.881466 Å^3
• 极化表面积: 54.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.06
• 极化表面积: 54.46 Å^2