3-ethyl-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 338276
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C1(C(=O)O)(CN(Cc2c(cc3c(c2)OCCCO3)OC)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cc2OCCCOc2cc1OC)C(=O)O
• InChI: InChI=1S/C19H27NO5/c1-3-19(18(21)22)6-4-7-20(13-19)12-14-10-16-17(11-15(14)23-2)25-9-5-8-24-16/h10-11H,3-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: CZFDVJMLXNVKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9415839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17078009
• LogD (pH = 7.4): -0.18847787
• Log P: -0.17062956
• 摩尔折射率: 94.2166 cm^3
• 极化性: 36.89688 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.23
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5