N,N-diethyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide

• ChemBase编号: 733218
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cccc(c1)c1c[nH]nc1)CC
• InChI: InChI=1S/C20H26N4O2/c1-3-23(4-2)20(26)17-9-6-10-24(14-17)19(25)16-8-5-7-15(11-16)18-12-21-22-13-18/h5,7-8,11-13,17H,3-4,6,9-10,14H2,1-2H3,(H,21,22)
• InChIKey: YXTLZBLGQZQXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.547004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8056079
• LogD (pH = 7.4): 1.80569
• Log P: 1.8056911
• 摩尔折射率: 103.0941 cm^3
• 极化性: 39.810963 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.75
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5