3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 365502
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C25H29N5O2/c1-19-7-2-3-9-22(19)28-15-13-27(14-16-28)20-8-6-11-29(18-20)24(31)21-17-26-23-10-4-5-12-30(23)25(21)32/h2-5,7,9-10,12,17,20H,6,8,11,13-16,18H2,1H3
• InChIKey: PDZFCIYBOYWYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28471184
• LogD (pH = 7.4): 2.0001845
• Log P: 2.501589
• 摩尔折射率: 127.4391 cm^3
• 极化性: 47.413715 Å^3
• 极化表面积: 59.46 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: 0.78
• LOG S: -3.67
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3