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

• ChemBase编号: 486231
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)CC(C)(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)C
• InChI: InChI=1S/C26H38N4O3/c1-26(2,3)18-24(31)30-14-10-20(11-15-30)23(17-19-8-7-9-21(16-19)33-6)29(5)25(32)22-12-13-28(4)27-22/h7-9,12-13,16,20,23H,10-11,14-15,17-18H2,1-6H3
• InChIKey: QJCARFSTWWIOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]-2-(3-methoxyphenyl)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): 3.4466488
• LogD (pH = 7.4): 3.4466507
• Log P: 3.4466507
• 摩尔折射率: 141.7541 cm^3
• 极化性: 50.114517 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: 2.16
• LOG S: -4.86
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7