N-[2-(3-methoxyphenyl)-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 478409
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)C3OCCC3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C25H34N4O4/c1-27-12-11-21(26-27)24(30)28(2)22(17-18-6-4-7-20(16-18)32-3)19-9-13-29(14-10-19)25(31)23-8-5-15-33-23/h4,6-7,11-12,16,19,22-23H,5,8-10,13-15,17H2,1-3H3
• InChIKey: MPJJLULZSOFLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1581109
• LogD (pH = 7.4): 2.158112
• Log P: 2.1581123
• 摩尔折射率: 137.2422 cm^3
• 极化性: 48.257866 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.79
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 6