N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 407875
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)C1CCCO1)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C24H32N4O3/c1-26(23(29)18-28-13-6-12-25-28)21(17-19-7-3-2-4-8-19)20-10-14-27(15-11-20)24(30)22-9-5-16-31-22/h2-4,6-8,12-13,20-22H,5,9-11,14-18H2,1H3
• InChIKey: HFKXYZOLNMUSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7502211
• LogD (pH = 7.4): 1.7503321
• Log P: 1.7503335
• 摩尔折射率: 129.9794 cm^3
• 极化性: 46.011013 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.24
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7