N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 334956
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)N(CC2CN(CCC2)CCOC)C)cc1
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)c1ccc(cc1)c1ccc(o1)C)C
• InChI: InChI=1S/C22H30N2O3/c1-17-6-11-21(27-17)19-7-9-20(10-8-19)22(25)23(2)15-18-5-4-12-24(16-18)13-14-26-3/h6-11,18H,4-5,12-16H2,1-3H3
• InChIKey: FGNVHTYZMLCCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-4-(5-methylfuran-2-yl)benzamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methyl-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43577397
• LogD (pH = 7.4): 1.2346524
• Log P: 2.6602597
• 摩尔折射率: 108.8204 cm^3
• 极化性: 42.65312 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: 2.42
• LOG S: -3.97
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7