3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 543627
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-16-6-4-8-18(12-16)28-15-17-7-5-10-24(14-17)21(26)19-13-23-20-9-2-3-11-25(20)22(19)27/h2-4,6,8-9,11-13,17H,5,7,10,14-15H2,1H3
• InChIKey: IEUQLHKEZVJAMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4335084
• LogD (pH = 7.4): 2.4335089
• Log P: 2.4335089
• 摩尔折射率: 108.3636 cm^3
• 极化性: 40.629837 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4