3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 488681
• 分子式: C19H26ClFN2O
• 平均质量: 352.8739432
• 单一同位素质量: 352.17176936
• SMILES: c1(CN2CCC(CCC(=O)N3CCCC3)CC2)c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H26ClFN2O/c20-17-4-3-5-18(21)16(17)14-22-12-8-15(9-13-22)6-7-19(24)23-10-1-2-11-23/h3-5,15H,1-2,6-14H2
• InChIKey: KZOOSVBAONLVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2-chloro-6-fluorobenzyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3665552
• LogD (pH = 7.4): 3.0263379
• Log P: 3.413877
• 摩尔折射率: 96.3365 cm^3
• 极化性: 37.08188 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5