5-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 458690
• 分子式: C20H24ClN5O2
• 平均质量: 401.88986
• 单一同位素质量: 401.16185271
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H24ClN5O2/c21-15-3-1-4-16(11-15)24-7-9-25(10-8-24)17-5-2-6-26(13-17)20(28)18-12-22-14-23-19(18)27/h1,3-4,11-12,14,17H,2,5-10,13H2,(H,22,23,27)
• InChIKey: KHFATZPVHUGKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 5-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.67
• 极化表面积: 72.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.167123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64418405
• LogD (pH = 7.4): 1.0420691
• Log P: 1.3084013
• 摩尔折射率: 109.1328 cm^3
• 极化性: 41.390022 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3