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

• ChemBase编号: 412531
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(c1c(cco1)C)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1occc1C)C
• InChI: InChI=1S/C22H30N2O3/c1-17-11-15-27-21(17)22(25)23(2)16-18-8-12-24(13-9-18)14-10-19-6-4-5-7-20(19)26-3/h4-7,11,15,18H,8-10,12-14,16H2,1-3H3
• InChIKey: ICTRWWIEXWAPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07598862
• LogD (pH = 7.4): 1.7370487
• Log P: 3.187776
• 摩尔折射率: 108.4618 cm^3
• 极化性: 41.201675 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: 2.98
• LOG S: -3.58
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6