3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 533978
• 分子式: C24H28F2N4O2
• 平均质量: 442.5015264
• 单一同位素质量: 442.2180326
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H28F2N4O2/c25-20-8-7-19(16-21(20)26)24(32)30-11-3-4-18(17-30)6-9-23(31)29-14-12-28(13-15-29)22-5-1-2-10-27-22/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2
• InChIKey: CDUWBSIYKWRZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3,4-difluorobenzoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2292724
• LogD (pH = 7.4): 3.054375
• Log P: 3.096311
• 摩尔折射率: 119.1644 cm^3
• 极化性: 44.232338 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -5.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5