1-(3-methylpyridin-2-yl)-4-[1-(oxan-4-yl)piperidine-4-carbonyl]piperazine

• ChemBase编号: 662298
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-17-3-2-8-22-20(17)24-11-13-25(14-12-24)21(26)18-4-9-23(10-5-18)19-6-15-27-16-7-19/h2-3,8,18-19H,4-7,9-16H2,1H3
• InChIKey: BRMDBTWUFIRJEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[1-(oxan-4-yl)piperidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[1-(oxan-4-yl)piperidine-4-carbonyl]piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0701087
• LogD (pH = 7.4): -0.8054477
• Log P: 1.493322
• 摩尔折射率: 108.2075 cm^3
• 极化性: 41.200016 Å^3
• 极化表面积: 48.91 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: 2.92
• LOG S: -4.41
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3