1-(3-chloro-5-fluorobenzoyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 458608
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: C(=O)(c1cc(cc(c1)F)Cl)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C18H24ClFN2O/c1-13(21-6-2-3-7-21)14-4-8-22(9-5-14)18(23)15-10-16(19)12-17(20)11-15/h10-14H,2-9H2,1H3
• InChIKey: HPWFWEDJVORLJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-fluorobenzoyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3-chloro-5-fluorobenzoyl)-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-(3-chloro-5-fluorobenzoyl)-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.15993936
• LogD (pH = 7.4): 0.37559038
• Log P: 3.3277643
• 摩尔折射率: 92.1799 cm^3
• 极化性: 35.03534 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3