1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 435403
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCCC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O/c1-23(19-8-10-22-11-9-19)15-20(25)24-12-2-3-17(14-24)13-16-4-6-18(21)7-5-16/h4-7,17,19,22H,2-3,8-15H2,1H3
• InChIKey: BNYLZXYCDKWLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-{2-[3-(4-fluorobenzyl)piperidin-1-yl]-2-oxoethyl}-N-methylpiperidin-4-amine

理论计算性质

JChem

• 极化性: 38.562344 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.464536
• LogD (pH = 7.4): -0.86832505
• Log P: 1.888734
• 摩尔折射率: 99.3707 cm^3

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.25