N,N-dimethyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}piperazine-1-carboxamide

• ChemBase编号: 573028
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C(=O)(N1CCN(C2CCN(c3cc(c4[nH]ncc4)ccc3)CC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccn[nH]1)N(C)C
• InChI: InChI=1S/C21H30N6O/c1-24(2)21(28)27-14-12-26(13-15-27)18-7-10-25(11-8-18)19-5-3-4-17(16-19)20-6-9-22-23-20/h3-6,9,16,18H,7-8,10-15H2,1-2H3,(H,22,23)
• InChIKey: KUEKBBVXEPDBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-yl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinyl}-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.998418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86617213
• LogD (pH = 7.4): 0.7930162
• Log P: 1.1673268
• 摩尔折射率: 113.4302 cm^3
• 极化性: 43.732876 Å^3
• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.64
• 极化表面积: 58.71 Å^2
• 可自由旋转的化学键: 3