N-[4-(1H-pyrazol-5-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 559289
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C21H23N5O/c27-21(24-19-7-5-17(6-8-19)20-9-11-23-25-20)18-4-2-12-26(15-18)14-16-3-1-10-22-13-16/h1,3,5-11,13,18H,2,4,12,14-15H2,(H,23,25)(H,24,27)
• InChIKey: ANTJXGYIBQOMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(2H-pyrazol-3-yl)phenyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(3-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.10315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6147268
• LogD (pH = 7.4): 1.1426104
• Log P: 2.2317007
• 摩尔折射率: 107.6501 cm^3
• 极化性: 41.674454 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5