4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 570956
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-21-23-18(13)14-5-7-24(8-6-14)19(25)22-16-4-2-3-15(9-16)17-11-20-12-26-17/h2-4,9-12,14H,5-8H2,1H3,(H,21,23)(H,22,25)
• InChIKey: CHUSQMGBGBUFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0524693
• LogD (pH = 7.4): 2.0525565
• Log P: 2.0525584
• 摩尔折射率: 100.2305 cm^3
• 极化性: 38.077892 Å^3
• 极化表面积: 87.05 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3