N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}isoquinoline-5-carboxamide

• ChemBase编号: 337840
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(c1c2c(cncc2)ccc1)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H27N3O/c1-15(2)13-23-10-4-5-16(14-23)11-22-20(24)19-7-3-6-17-12-21-9-8-18(17)19/h3,6-9,12,15-16H,4-5,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: FJVVASITUIBIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}isoquinoline-5-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}isoquinoline-5-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]isoquinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.369908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8567042
• LogD (pH = 7.4): 0.24425766
• Log P: 2.5926332
• 摩尔折射率: 98.2409 cm^3
• 极化性: 39.029613 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5