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

• ChemBase编号: 479167
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O2S/c1-15-5-4-6-17(13-15)27-16-8-11-23(12-9-16)20(25)18-14-22-19-7-2-3-10-24(19)21(18)26/h2-7,10,13-14,16H,8-9,11-12H2,1H3
• InChIKey: BTZQWNHAHRHHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5096836
• LogD (pH = 7.4): 2.5096838
• Log P: 2.5096838
• 摩尔折射率: 110.0385 cm^3
• 极化性: 41.152588 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3