1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 414711
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1[nH]c2c(c1C)cccc2C)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-15-7-4-8-17-16(2)18(22-19(15)17)13-23-11-5-9-21(14-23,20(24)25)10-6-12-26-3/h4,7-8,22H,5-6,9-14H2,1-3H3,(H,24,25)
• InChIKey: SWNKRZRMDDZDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6886854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1055806
• LogD (pH = 7.4): 1.108744
• Log P: 1.1100309
• 摩尔折射率: 104.2579 cm^3
• 极化性: 41.31925 Å^3
• 极化表面积: 65.56 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -6.52
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7