1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 646695
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O/c1-22(18-6-10-21-11-7-18)14-19(24)23-12-8-16(9-13-23)15-2-4-17(20)5-3-15/h2-5,8,18,21H,6-7,9-14H2,1H3
• InChIKey: DXZXPDUBLCPTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0975628
• LogD (pH = 7.4): -1.5017171
• Log P: 1.255273
• 摩尔折射率: 95.5427 cm^3
• 极化性: 36.551693 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.65
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4