3-hydroxy-1-(3-phenylpropyl)-3-[(4-propylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 716419
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(CC1)CCC)O
• Canonical SMILES: CCCN1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-2-12-23-15-17-24(18-16-23)19-22(27)11-7-14-25(21(22)26)13-6-10-20-8-4-3-5-9-20/h3-5,8-9,27H,2,6-7,10-19H2,1H3
• InChIKey: FASHOGJYLMQRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-[(4-propylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-[(4-propylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-[(4-propylpiperazin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52289397
• LogD (pH = 7.4): 1.1874318
• Log P: 2.4963248
• 摩尔折射率: 110.5229 cm^3
• 极化性: 43.222507 Å^3
• 极化表面积: 47.02 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: 2.37
• LOG S: -3.95
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8