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

• ChemBase编号: 406596
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H31N3O3/c1-17-6-3-4-8-20(17)24-12-10-23(11-13-24)19-7-5-9-25(16-19)22(26)21-18(2)27-14-15-28-21/h3-4,6,8,19H,5,7,9-16H2,1-2H3
• InChIKey: YMQARPIRBCAXTM-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-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15962544
• LogD (pH = 7.4): 1.514581
• Log P: 1.9266261
• 摩尔折射率: 113.0247 cm^3
• 极化性: 42.54926 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: 3.04
• LOG S: -3.85
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3