N-[2-(dimethylamino)ethyl]-3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 833829
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(oc(cc1)C)c1c(CN2CCC(CCC(=O)NCCN(C)C)CC2)cccc1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccccc1c1ccc(o1)C)C
• InChI: InChI=1S/C24H35N3O2/c1-19-8-10-23(29-19)22-7-5-4-6-21(22)18-27-15-12-20(13-16-27)9-11-24(28)25-14-17-26(2)3/h4-8,10,20H,9,11-18H2,1-3H3,(H,25,28)
• InChIKey: JBIHLLNBXSZGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{1-[2-(5-methyl-2-furyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.169746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2540789
• LogD (pH = 7.4): -0.084703565
• Log P: 2.9633346
• 摩尔折射率: 119.5735 cm^3
• 极化性: 47.41725 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.33
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8