1-[(4-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine

• ChemBase编号: 406567
• 分子式: C30H40FN3O3
• 平均质量: 509.6553032
• 单一同位素质量: 509.30537038
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C30H40FN3O3/c1-30(2)21-24(13-20-36-30)29(35)34-14-11-26(12-15-34)37-25-9-7-23(8-10-25)22-32-16-18-33(19-17-32)28-6-4-3-5-27(28)31/h3-10,24,26H,11-22H2,1-2H3
• InChIKey: GVYMGGCWFUUYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-[(4-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• 别名: 1-[4-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3169541
• LogD (pH = 7.4): 3.8009813
• Log P: 4.009771
• 摩尔折射率: 145.3589 cm^3
• 极化性: 55.778927 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.16
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6