N-(3,5-dimethoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 841260
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2cccc3c2ccnc3)cc(c1)OC
• InChI: InChI=1S/C26H31N3O3/c1-31-23-13-22(14-24(15-23)32-2)28-26(30)9-8-19-5-4-12-29(17-19)18-21-7-3-6-20-16-27-11-10-25(20)21/h3,6-7,10-11,13-16,19H,4-5,8-9,12,17-18H2,1-2H3,(H,28,30)
• InChIKey: MCAKUYFHWAWURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-[1-(5-isoquinolinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.43611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22281227
• LogD (pH = 7.4): 1.6727055
• Log P: 3.5896409
• 摩尔折射率: 127.5787 cm^3
• 极化性: 50.154118 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.79
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6