3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 596458
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(C(=O)O)(CN(Cc2cc3c(OCCO3)cc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ccc2c(c1)OCCO2)CC1CC1
• InChI: InChI=1S/C19H25NO4/c21-18(22)19(11-14-2-3-14)6-1-7-20(13-19)12-15-4-5-16-17(10-15)24-9-8-23-16/h4-5,10,14H,1-3,6-9,11-13H2,(H,21,22)
• InChIKey: NECSRMQOSHSLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1202016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1934862
• LogD (pH = 7.4): 0.18987009
• Log P: 0.19437
• 摩尔折射率: 90.2354 cm^3
• 极化性: 35.47904 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.21
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5