1-(6-methylpyridin-2-yl)-4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazine

• ChemBase编号: 636460
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C21H32N4O2/c1-17-4-2-6-20(22-17)23-10-12-24(13-11-23)21(26)18-5-3-9-25(16-18)19-7-14-27-15-8-19/h2,4,6,18-19H,3,5,7-16H2,1H3
• InChIKey: RYEXYFFHNZLOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridin-2-yl)-4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazine
• IUPAC传统名: 1-(6-methylpyridin-2-yl)-4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazine
• 别名: 1-(6-methyl-2-pyridinyl)-4-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6916463
• LogD (pH = 7.4): -1.3869818
• Log P: 1.2671783
• 摩尔折射率: 107.6038 cm^3
• 极化性: 41.200134 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: 2.96
• LOG S: -4.44
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3