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

• ChemBase编号: 529251
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccncc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c28-23(22-5-1-2-15-27(22)17-18-10-13-24-14-11-18)26-19-6-8-20(9-7-19)29-21-4-3-12-25-16-21/h3-4,6-14,16,22H,1-2,5,15,17H2,(H,26,28)
• InChIKey: WIINZORHSRZUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3860117
• LogD (pH = 7.4): 2.8049123
• Log P: 2.9541926
• 摩尔折射率: 112.7769 cm^3
• 极化性: 43.336605 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.4
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6