1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 756560
• 分子式: C21H29NO5
• 平均质量: 375.45866
• 单一同位素质量: 375.20457303
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)cc2c(cc1OC)CCC2
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1cc2CCCc2cc1OC)C(=O)O
• InChI: InChI=1S/C21H29NO5/c1-26-11-5-9-21(20(24)25)8-4-10-22(14-21)19(23)17-12-15-6-3-7-16(15)13-18(17)27-2/h12-13H,3-11,14H2,1-2H3,(H,24,25)
• InChIKey: DOSIOKQLAOLIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.033222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5242525
• LogD (pH = 7.4): -0.13783813
• Log P: 3.0018702
• 摩尔折射率: 102.885 cm^3
• 极化性: 39.245296 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.88
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7