3-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 319999
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCN(CC2CC2)CC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H33N3O2/c1-18-4-2-5-20(14-18)16-25-9-3-8-22(27,21(25)26)17-24-12-10-23(11-13-24)15-19-6-7-19/h2,4-5,14,19,27H,3,6-13,15-17H2,1H3
• InChIKey: JGBLMGAAMAFCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-1-piperazinyl]methyl}-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88463736
• LogD (pH = 7.4): 0.80662733
• Log P: 2.1777632
• 摩尔折射率: 108.8775 cm^3
• 极化性: 42.41024 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.31
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6