1-(4-{[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 623561
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C(=O)C)CCC(NCC(N2CCCC2)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H28FN3O/c1-15(24)22-12-8-18(9-13-22)21-14-19(23-10-2-3-11-23)16-4-6-17(20)7-5-16/h4-7,18-19,21H,2-3,8-14H2,1H3
• InChIKey: ILJKCFGJZWRYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4296403
• LogD (pH = 7.4): -0.91199297
• Log P: 1.412206
• 摩尔折射率: 94.475 cm^3
• 极化性: 36.71889 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.42
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5