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

• ChemBase编号: 645944
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C26H34N4O/c1-21-25(26(31)30(28(21)3)23-13-8-5-9-14-23)20-29-17-10-15-24(19-29)27(2)18-16-22-11-6-4-7-12-22/h4-9,11-14,24H,10,15-20H2,1-3H3
• InChIKey: NSFZYIILAWDYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-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): -0.16951331
• LogD (pH = 7.4): 1.247459
• Log P: 3.5398412
• 摩尔折射率: 128.8733 cm^3
• 极化性: 49.347115 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.25
• 极化表面积: 33.41 Å^2
• 可自由旋转的化学键: 7