1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 624197
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: N1(C(=O)CCc2ccncc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H29FN4O/c24-20-4-6-21(7-5-20)26-14-16-27(17-15-26)22-2-1-13-28(18-22)23(29)8-3-19-9-11-25-12-10-19/h4-7,9-12,22H,1-3,8,13-18H2
• InChIKey: RPCNTXPPIKUDCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6310186
• LogD (pH = 7.4): 2.4234629
• Log P: 2.8434505
• 摩尔折射率: 113.4206 cm^3
• 极化性: 43.190086 Å^3
• 极化表面积: 39.68 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: 1.73
• LOG S: -3.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5