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

• ChemBase编号: 766699
• 分子式: C21H32FN3O
• 平均质量: 361.4966832
• 单一同位素质量: 361.25294088
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN(C1CCN(CC1)C)CC(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O/c1-23-11-9-20(10-12-23)24(2)16-21(26)25-13-7-18(8-14-25)15-17-3-5-19(22)6-4-17/h3-6,18,20H,7-16H2,1-2H3
• InChIKey: QGXZCIKBHXDTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1172593
• LogD (pH = 7.4): 0.2508697
• Log P: 2.193828
• 摩尔折射率: 104.7424 cm^3
• 极化性: 40.327766 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.35
• LOG S: -4.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5