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

• ChemBase编号: 496204
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccncc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H27N5O/c1-17-15-18(2)28(26-17)22-5-3-21(4-6-22)25-23(29)20-9-13-27(14-10-20)16-19-7-11-24-12-8-19/h3-8,11-12,15,20H,9-10,13-14,16H2,1-2H3,(H,25,29)
• InChIKey: USNUSJHYECLRES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18521686
• LogD (pH = 7.4): 1.5812541
• Log P: 2.6211326
• 摩尔折射率: 117.2059 cm^3
• 极化性: 44.517445 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5