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

• ChemBase编号: 561976
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(CCC(=O)NCC3OCCC3)CC2)ccc1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C25H34N2O3/c1-19-7-9-24(30-19)22-5-2-4-21(16-22)18-27-13-11-20(12-14-27)8-10-25(28)26-17-23-6-3-15-29-23/h2,4-5,7,9,16,20,23H,3,6,8,10-15,17-18H2,1H3,(H,26,28)
• InChIKey: YMEFJLBQIPUUIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.7764015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0916836
• LogD (pH = 7.4): 1.6058761
• Log P: 3.363279
• 摩尔折射率: 119.8091 cm^3
• 极化性: 47.66995 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.19
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8