2-(naphthalen-2-yloxy)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 498040
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C22H28N2O2S/c1-17(26-21-7-6-18-4-2-3-5-19(18)16-21)22(25)24-12-10-23(11-13-24)20-8-14-27-15-9-20/h2-7,16-17,20H,8-15H2,1H3
• InChIKey: BXNPOUMAUMGNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 2-(naphthalen-2-yloxy)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[2-(2-naphthyloxy)propanoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

理论计算性质

JChem

• Acid pKa: 17.268354
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0189426
• LogD (pH = 7.4): 2.7217917
• Log P: 3.1919882
• 摩尔折射率: 111.6687 cm^3
• 极化性: 44.972496 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4