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

• ChemBase编号: 777551
• 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)cccc2C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C22H23N3O3/c1-15-6-8-17(9-7-15)28-18-10-12-24(13-11-18)21(26)19-14-23-20-5-3-4-16(2)25(20)22(19)27/h3-9,14,18H,10-13H2,1-2H3
• InChIKey: KAXBEHNKDSITIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[4-(4-methylphenoxy)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[4-(4-methylphenoxy)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-{[4-(4-methylphenoxy)-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): 2.1334238
• LogD (pH = 7.4): 2.1334243
• Log P: 2.1334243
• 摩尔折射率: 109.4635 cm^3
• 极化性: 40.62902 Å^3
• 极化表面积: 62.21 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: 2.54
• LOG S: -4.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3