1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 490739
• 分子式: C25H39FN4O
• 平均质量: 430.6017632
• 单一同位素质量: 430.31079011
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H39FN4O/c1-2-11-27-13-9-21(10-14-27)19-25(31)30-12-3-4-24(20-30)29-17-15-28(16-18-29)23-7-5-22(26)6-8-23/h5-8,21,24H,2-4,9-20H2,1H3
• InChIKey: UTLYRVOJJWTXLN-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}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 1-(4-fluorophenyl)-4-{1-[(1-propyl-4-piperidinyl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0996234
• LogD (pH = 7.4): 0.9760897
• Log P: 3.3367722
• 摩尔折射率: 125.8286 cm^3
• 极化性: 48.183273 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.44
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4