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

• ChemBase编号: 592815
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCN(CC2CC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)CC1CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H29F2N3O2/c22-18-4-1-3-17(19(18)23)14-26-8-2-7-21(28,20(26)27)15-25-11-9-24(10-12-25)13-16-5-6-16/h1,3-4,16,28H,2,5-15H2
• InChIKey: GFCUFNXILLHHHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0975448
• LogD (pH = 7.4): 0.6006609
• Log P: 1.9497458
• 摩尔折射率: 104.2691 cm^3
• 极化性: 40.007687 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: 1.78
• LOG S: -2.35
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6