N-[2-(1-methylpiperidin-3-yl)ethyl]isoquinoline-3-carboxamide

• ChemBase编号: 396524
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(C(=O)NCCC2CN(CCC2)C)cc2c(c1)cccc2
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-21-10-4-5-14(13-21)8-9-19-18(22)17-11-15-6-2-3-7-16(15)12-20-17/h2-3,6-7,11-12,14H,4-5,8-10,13H2,1H3,(H,19,22)
• InChIKey: RZJPSVIVIMBQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]isoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]isoquinoline-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]isoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.821768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2214122
• LogD (pH = 7.4): 0.13592783
• Log P: 2.1371925
• 摩尔折射率: 88.8245 cm^3
• 极化性: 35.34156 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.24
• LOG S: -3.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4