N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)furan-2-carboxamide

• ChemBase编号: 728120
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1)c1occc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1ccco1)C1CC1
• InChI: InChI=1S/C22H28N2O3/c1-23-11-3-6-18(14-23)16-27-20-7-2-5-17(13-20)15-24(19-9-10-19)22(25)21-8-4-12-26-21/h2,4-5,7-8,12-13,18-19H,3,6,9-11,14-16H2,1H3
• InChIKey: VEPWEQFRBNIMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(1-methylpiperidin-3-yl)methoxy]phenyl}methyl)furan-2-carboxamide
• 别名: N-cyclopropyl-N-{3-[(1-methyl-3-piperidinyl)methoxy]benzyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30165297
• LogD (pH = 7.4): 1.2976605
• Log P: 2.8928149
• 摩尔折射率: 105.778 cm^3
• 极化性: 40.62435 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.62
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7