ethyl 4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 643119
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-4-28-22(27)20-18(12-23-24-20)14-25-10-6-8-17(13-25)21(26)16-7-5-9-19(11-16)29-15(2)3/h5,7,9,11-12,15,17H,4,6,8,10,13-14H2,1-3H3,(H,23,24)
• InChIKey: SOBHAAUVASPMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2548394
• LogD (pH = 7.4): 3.3021379
• Log P: 3.3639307
• 摩尔折射率: 112.3656 cm^3
• 极化性: 42.953007 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.8
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6