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

• ChemBase编号: 616065
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-21-24(25(31)29(27(21)2)22-9-5-3-6-10-22)19-28-16-13-26(20-30,14-17-28)15-18-32-23-11-7-4-8-12-23/h3-12,30H,13-20H2,1-2H3
• InChIKey: AOSUOTRRTBSOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4949161
• LogD (pH = 7.4): 1.2057813
• Log P: 2.5412006
• 摩尔折射率: 128.0054 cm^3
• 极化性: 49.161224 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 1.6
• LOG S: -4.25
• 极化表面积: 59.63 Å^2
• 可自由旋转的化学键: 8