3-(3-methoxypropyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 842049
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(cc2C)OCCO3)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cc2OCCOc2cc1C)C(=O)O
• InChI: InChI=1S/C20H29NO5/c1-15-11-17-18(26-10-9-25-17)12-16(15)13-21-7-3-5-20(14-21,19(22)23)6-4-8-24-2/h11-12H,3-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: VTQJLOAFLYVICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2106423
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08976108
• LogD (pH = 7.4): 0.08717081
• Log P: 0.09090052
• 摩尔折射率: 99.2101 cm^3
• 极化性: 38.6738 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.94
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7