1-(2-fluorophenyl)-4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 543580
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H28FN3O3/c1-16-20(28-14-13-27-16)21(26)25-8-4-5-17(15-25)23-9-11-24(12-10-23)19-7-3-2-6-18(19)22/h2-3,6-7,17H,4-5,8-15H2,1H3
• InChIKey: LUHQFSKKLBWTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02882862
• LogD (pH = 7.4): 1.3865715
• Log P: 1.5559067
• 摩尔折射率: 108.1999 cm^3
• 极化性: 40.472076 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3