1-(furan-2-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 315562
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H25N3O2/c1-24(14-18-6-2-5-17-13-23-10-9-21(17)18)22(26)19-7-3-11-25(15-19)16-20-8-4-12-27-20/h2,4-6,8-10,12-13,19H,3,7,11,14-16H2,1H3
• InChIKey: RJLSDXLRMGGXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-(5-isoquinolinylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7371176
• LogD (pH = 7.4): 1.0952392
• Log P: 2.3405943
• 摩尔折射率: 105.741 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: 2.06
• LOG S: -3.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5