2-(dimethylamino)-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 848345
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CN(C)C)C)Cc3ccccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)C(N(C(=O)CN(C)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H35N3O4/c1-26(2)17-24(29)27(3)22(16-19-8-6-5-7-9-19)20-12-14-28(15-13-20)25(30)23-11-10-21(32-23)18-31-4/h5-11,20,22H,12-18H2,1-4H3
• InChIKey: NHCWCMCXLWESBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• 别名: N~1~-(1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-phenylethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18440367
• LogD (pH = 7.4): 1.4525102
• Log P: 1.8059639
• 摩尔折射率: 125.7724 cm^3
• 极化性: 48.10676 Å^3
• 极化表面积: 66.23 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: 1.69
• LOG S: -2.11
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7