N-(furan-3-ylmethyl)-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 841015
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(Cc1cocc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C19H24N2O3/c1-15-3-5-17(6-4-15)24-19(8-10-20-11-9-19)18(22)21(2)13-16-7-12-23-14-16/h3-7,12,14,20H,8-11,13H2,1-2H3
• InChIKey: FIUKVMJBONNUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0031458
• LogD (pH = 7.4): 0.0076267766
• Log P: 2.1840127
• 摩尔折射率: 92.5848 cm^3
• 极化性: 35.96191 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5