3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 582521
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: N1(Cc2c3c(cncc3)ccc2)CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C25H29N3O/c1-19-4-2-7-23(16-19)27-25(29)9-8-20-11-14-28(15-12-20)18-22-6-3-5-21-17-26-13-10-24(21)22/h2-7,10,13,16-17,20H,8-9,11-12,14-15,18H2,1H3,(H,27,29)
• InChIKey: KPSDZVCCGOTWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(isoquinolin-5-ylmethyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(5-isoquinolinylmethyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91767263
• LogD (pH = 7.4): 2.22532
• Log P: 4.340451
• 摩尔折射率: 119.7705 cm^3
• 极化性: 46.94554 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6