4-(cyclopropylmethyl)-1-(isoquinolin-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 638844
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(N2CCC(C(=O)O)(CC3CC3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc2c1cccc2)CC1CC1
• InChI: InChI=1S/C19H22N2O2/c22-18(23)19(13-14-5-6-14)8-11-21(12-9-19)17-16-4-2-1-3-15(16)7-10-20-17/h1-4,7,10,14H,5-6,8-9,11-13H2,(H,22,23)
• InChIKey: QHSODQMMKHIKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(isoquinolin-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(isoquinolin-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-isoquinolin-1-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4407635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1582854
• LogD (pH = 7.4): 1.4524426
• Log P: 2.1033201
• 摩尔折射率: 89.9247 cm^3
• 极化性: 35.548306 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4