1-(5-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 617562
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-12(24)15-10-16(22-21-15)19(25)23-8-4-5-14(11-23)20-13-6-7-17(26-2)18(9-13)27-3/h6-7,9-10,14,20H,4-5,8,11H2,1-3H3,(H,21,22)
• InChIKey: LDDUTHZNDYFEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[(3,4-dimethoxyphenyl)amino]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-[5-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.8377404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.67834187
• LogD (pH = 7.4): 0.7293246
• Log P: 0.8636422
• 摩尔折射率: 102.9459 cm^3
• 极化性: 38.02496 Å^3
• 极化表面积: 96.55 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: 2
• Log P: -1.03
• LOG S: -2.35
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6