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

• ChemBase编号: 393069
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)CC(C)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C25H36N4O3/c1-18(2)15-24(30)29-13-9-20(10-14-29)23(17-19-7-6-8-21(16-19)32-5)28(4)25(31)22-11-12-27(3)26-22/h6-8,11-12,16,18,20,23H,9-10,13-15,17H2,1-5H3
• InChIKey: RJUXZHWPURNESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.146602
• LogD (pH = 7.4): 3.1466036
• Log P: 3.1466036
• 摩尔折射率: 137.279 cm^3
• 极化性: 48.2745 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.37
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6