N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide

• ChemBase编号: 543018
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C23H32N2O3/c1-17-14-22(18(2)28-17)23(26)24(3)15-20-6-5-12-25(16-20)13-11-19-7-9-21(27-4)10-8-19/h7-10,14,20H,5-6,11-13,15-16H2,1-4H3
• InChIKey: WJSPKSFNNSBOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,5-trimethylfuran-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,2,5-trimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04433012
• LogD (pH = 7.4): 1.5096686
• Log P: 3.195033
• 摩尔折射率: 113.7437 cm^3
• 极化性: 42.96447 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: 4.23
• LOG S: -3.78
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6