N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)isoquinoline-5-carboxamide

• ChemBase编号: 337773
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1c2c(cncc2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc2c1ccnc2)CCc1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-26-15-12-21(13-16-26)27(17-11-19-6-3-2-4-7-19)24(28)23-9-5-8-20-18-25-14-10-22(20)23/h2-10,14,18,21H,11-13,15-17H2,1H3
• InChIKey: ZXTRUTUWLNCFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)isoquinoline-5-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)isoquinoline-5-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-5-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24721934
• LogD (pH = 7.4): 2.0227966
• Log P: 3.082983
• 摩尔折射率: 114.0418 cm^3
• 极化性: 44.970528 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5