5-(methoxymethyl)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 524490
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C23H32N2O4/c1-24(23(26)22-9-8-21(29-22)17-27-2)16-19-11-14-25(15-12-19)13-10-18-4-6-20(28-3)7-5-18/h4-9,19H,10-17H2,1-3H3
• InChIKey: WODPVXHSTLVZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7637568
• LogD (pH = 7.4): 0.7963389
• Log P: 2.4701326
• 摩尔折射率: 114.8652 cm^3
• 极化性: 43.81097 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.67
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7