1-(oxan-4-yl)-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 386369
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(18-5-3-17(4-6-18)19-2-1-9-22-16-19)24-12-10-23(11-13-24)20-7-14-26-15-8-20/h3-6,19-20,22H,1-2,7-16H2
• InChIKey: YOTLDFHAYFGFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-[4-(piperidin-3-yl)benzoyl]piperazine
• 别名: 1-(4-piperidin-3-ylbenzoyl)-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1293826
• LogD (pH = 7.4): -1.7141012
• Log P: 1.2625625
• 摩尔折射率: 104.7994 cm^3
• 极化性: 40.420845 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.53
• LOG S: -3.97
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3