1-(furan-2-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 775506
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O2/c1-24(15-19-5-2-4-18-14-23-10-7-21(18)19)22(26)17-8-11-25(12-9-17)16-20-6-3-13-27-20/h2-7,10,13-14,17H,8-9,11-12,15-16H2,1H3
• InChIKey: RISIKAOCJXLSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-(5-isoquinolinylmethyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5940855
• LogD (pH = 7.4): 1.2876536
• Log P: 2.184687
• 摩尔折射率: 105.895 cm^3
• 极化性: 41.98821 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5