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

• ChemBase编号: 617700
• 分子式: C22H28F3N3O3
• 平均质量: 439.4712296
• 单一同位素质量: 439.20827643
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O3/c1-16-20(31-13-12-30-16)21(29)28-7-3-6-19(15-28)27-10-8-26(9-11-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,14,19H,3,6-13,15H2,1H3
• InChIKey: ZJGVZQOHKVLVAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28371358
• LogD (pH = 7.4): 1.9276613
• Log P: 2.2910533
• 摩尔折射率: 113.9572 cm^3
• 极化性: 41.87117 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.74
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3