4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 838021
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H32N4O/c1-20-24(25(30)29(27(20)3)22-13-8-5-9-14-22)19-28-16-10-15-23(18-28)26(2)17-21-11-6-4-7-12-21/h4-9,11-14,23H,10,15-19H2,1-3H3
• InChIKey: ROGAGCPNPOPAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({3-[benzyl(methyl)amino]piperidin-1-yl}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({3-[benzyl(methyl)amino]-1-piperidinyl}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39227536
• LogD (pH = 7.4): 1.1384422
• Log P: 3.25118
• 摩尔折射率: 124.1183 cm^3
• 极化性: 47.577904 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.1
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 6