N,1-dimethyl-N-{1-[1-(3-methylbutyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 327464
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(C(=O)N(C(C2CCN(CC2)CCC(C)C)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: CC(CCN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C24H36N4O/c1-19(2)10-15-28-16-11-21(12-17-28)23(18-20-8-6-5-7-9-20)27(4)24(29)22-13-14-26(3)25-22/h5-9,13-14,19,21,23H,10-12,15-18H2,1-4H3
• InChIKey: OZUIGDUKASBOPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82406783
• LogD (pH = 7.4): 1.9215405
• Log P: 4.256175
• 摩尔折射率: 131.1903 cm^3
• 极化性: 46.08267 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7