N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 780049
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCC(CC1)CCn1cccn1)OC
• InChI: InChI=1S/C20H27N5O3/c1-21-19(26)16-4-5-18(28-2)17(14-16)23-20(27)24-11-6-15(7-12-24)8-13-25-10-3-9-22-25/h3-5,9-10,14-15H,6-8,11-13H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: CRLDLJFCIOILOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.703741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3062294
• LogD (pH = 7.4): 1.3063439
• Log P: 1.3063661
• 摩尔折射率: 119.7498 cm^3
• 极化性: 40.209507 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6