3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 623349
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H32N4O4/c1-18-22(31-16-15-30-18)23(29)27-10-4-5-19(17-27)7-8-21(28)26-13-11-25(12-14-26)20-6-2-3-9-24-20/h2-3,6,9,19H,4-5,7-8,10-17H2,1H3
• InChIKey: JKDPAAZESPIUKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13661432
• LogD (pH = 7.4): 0.6884886
• Log P: 0.7304248
• 摩尔折射率: 120.0064 cm^3
• 极化性: 45.12272 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -3.73
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5