1-[(2,3-difluorophenyl)methyl]-4-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 353353
• 分子式: C21H28F2N2O
• 平均质量: 362.4566264
• 单一同位素质量: 362.21696997
• SMILES: N1(C(=O)C2(CC2)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O/c1-21(8-9-21)20(26)25-12-7-16(14-25)15-5-10-24(11-6-15)13-17-3-2-4-18(22)19(17)23/h2-4,15-16H,5-14H2,1H3
• InChIKey: IYTBVBMEDBLETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[(1-methylcyclopropyl)carbonyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3137925
• LogD (pH = 7.4): 3.0229526
• Log P: 3.508213
• 摩尔折射率: 98.892 cm^3
• 极化性: 37.82498 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4