N-[2-(furan-2-ylmethoxy)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 830672
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C21H27N3O4/c25-21(24-9-7-17(8-10-24)23-11-14-26-15-12-23)22-19-5-1-2-6-20(19)28-16-18-4-3-13-27-18/h1-6,13,17H,7-12,14-16H2,(H,22,25)
• InChIKey: ILWCDDHEEXQJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethoxy)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethoxy)phenyl]-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-[2-(2-furylmethoxy)phenyl]-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.865697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11822093
• LogD (pH = 7.4): 1.4676104
• Log P: 1.7601169
• 摩尔折射率: 107.3834 cm^3
• 极化性: 40.82719 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.34
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5