6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 716108
• 分子式: C22H28FN5O3
• 平均质量: 429.4878232
• 单一同位素质量: 429.217618
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C22H28FN5O3/c1-24-19(14-20(29)25(2)22(24)31)21(30)28-9-3-4-18(15-28)27-12-10-26(11-13-27)17-7-5-16(23)6-8-17/h5-8,14,18H,3-4,9-13,15H2,1-2H3
• InChIKey: IHTMDAQJAYBREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8376649
• LogD (pH = 7.4): 0.82801235
• Log P: 1.225248
• 摩尔折射率: 116.6789 cm^3
• 极化性: 43.38486 Å^3
• 极化表面积: 67.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.46
• 极化表面积: 70.79 Å^2
• 可自由旋转的化学键: 3