5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}isoquinoline

• ChemBase编号: 716580
• 分子式: C21H22N2OS
• 平均质量: 350.47718
• 单一同位素质量: 350.14528433
• SMILES: c1(C(=O)C2CN(Cc3c4c(cncc4)ccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H22N2OS/c1-15-8-11-25-21(15)20(24)18-6-3-10-23(14-18)13-17-5-2-4-16-12-22-9-7-19(16)17/h2,4-5,7-9,11-12,18H,3,6,10,13-14H2,1H3
• InChIKey: MLZRUEGPMGMAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}isoquinoline
• IUPAC传统名: 5-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}isoquinoline
• 别名: [1-(5-isoquinolinylmethyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.578487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3474355
• LogD (pH = 7.4): 3.1527197
• Log P: 4.096007
• 摩尔折射率: 102.8701 cm^3
• 极化性: 40.722313 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 4.09
• LOG S: -3.34
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4