N-[2-(dimethylamino)ethyl]-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase编号: 674410
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(=O)(c1cc(OC2CCN(Cc3oc(cc3)CO)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C23H33N3O4/c1-24(2)13-14-25(3)23(28)18-5-4-6-20(15-18)29-19-9-11-26(12-10-19)16-21-7-8-22(17-27)30-21/h4-8,15,19,27H,9-14,16-17H2,1-3H3
• InChIKey: KXJPTZFNNDNJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.726014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9636815
• LogD (pH = 7.4): -0.49608994
• Log P: 1.0963887
• 摩尔折射率: 118.5601 cm^3
• 极化性: 45.333218 Å^3
• 极化表面积: 69.39 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.41
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 8