3-(3-methoxypropyl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 734338
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(C(=O)O)(CN(C(=O)CN2Cc3c(CC2)cccc3)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CN1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-27-13-5-10-21(20(25)26)9-4-11-23(16-21)19(24)15-22-12-8-17-6-2-3-7-18(17)14-22/h2-3,6-7H,4-5,8-16H2,1H3,(H,25,26)
• InChIKey: LZACTASIHQAWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.096822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63857657
• LogD (pH = 7.4): -0.9709893
• Log P: -0.64539045
• 摩尔折射率: 104.2213 cm^3
• 极化性: 40.36111 Å^3
• 极化表面积: 70.08 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: 2.31
• LOG S: -3.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7