N,N-dimethyl-3-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}aniline

• ChemBase编号: 532487
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C(=O)(N1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-28(2)23-10-6-9-21(17-23)25(30)29-15-13-20(14-16-29)24-22(18-26-27-24)12-11-19-7-4-3-5-8-19/h3-10,17-18,20H,11-16H2,1-2H3,(H,26,27)
• InChIKey: FHBMUUNTDFGKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}aniline
• IUPAC传统名: N,N-dimethyl-3-{4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}aniline
• 别名: N,N-dimethyl-3-({4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)aniline

理论计算性质

JChem

• Acid pKa: 15.210612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.325628
• LogD (pH = 7.4): 4.332971
• Log P: 4.3330655
• 摩尔折射率: 124.1241 cm^3
• 极化性: 45.994358 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.05
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5