1-(1,4-dithiepan-6-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 493639
• 分子式: C21H25NO3S2
• 平均质量: 403.5581
• 单一同位素质量: 403.12758567
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C2CSCCSC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C1CSCCSC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H25NO3S2/c23-20(24)21(25-19-6-5-16-3-1-2-4-17(16)13-19)7-9-22(10-8-21)18-14-26-11-12-27-15-18/h1-6,13,18H,7-12,14-15H2,(H,23,24)
• InChIKey: ZMXBNSNLNXJAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(1,4-dithiepan-6-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5269022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75807303
• LogD (pH = 7.4): 0.7528616
• Log P: 0.7604258
• 摩尔折射率: 112.9063 cm^3
• 极化性: 45.471313 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -7.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4