3-{[4-(cyclopentylmethyl)piperazin-1-yl]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 642937
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(CC2CCCC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)CC1CCCC1)CC1CC1
• InChI: InChI=1S/C20H35N3O2/c24-19-20(25,8-3-9-23(19)15-18-6-7-18)16-22-12-10-21(11-13-22)14-17-4-1-2-5-17/h17-18,25H,1-16H2
• InChIKey: GNZBPAQPOBBKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6269478
• LogD (pH = 7.4): -0.064194694
• Log P: 1.6095834
• 摩尔折射率: 100.3677 cm^3
• 极化性: 39.5307 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: 1.98
• LOG S: -1.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6