1-(4-{[1-(4-fluorophenyl)pyrrolidin-3-yl]amino}piperidin-1-yl)-3-methylbutan-1-one

• ChemBase编号: 355836
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(c2ccc(cc2)F)CC(NC2CCN(C(=O)CC(C)C)CC2)CC1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)NC1CCN(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H30FN3O/c1-15(2)13-20(25)23-10-7-17(8-11-23)22-18-9-12-24(14-18)19-5-3-16(21)4-6-19/h3-6,15,17-18,22H,7-14H2,1-2H3
• InChIKey: UJCOCFZYYNDPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(4-fluorophenyl)pyrrolidin-3-yl]amino}piperidin-1-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(4-{[1-(4-fluorophenyl)pyrrolidin-3-yl]amino}piperidin-1-yl)-3-methylbutan-1-one
• 别名: N-[1-(4-fluorophenyl)pyrrolidin-3-yl]-1-(3-methylbutanoyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7116595
• LogD (pH = 7.4): 0.15413703
• Log P: 2.4936142
• 摩尔折射率: 99.4928 cm^3
• 极化性: 38.17926 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: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5