3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 555317
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: c1(sc2c(c1)cccc2)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H28N2O2S/c1-17-8-10-20(27-17)14-24-23(26)11-9-18-5-4-12-25(15-18)16-21-13-19-6-2-3-7-22(19)28-21/h2-3,6-8,10,13,18H,4-5,9,11-12,14-16H2,1H3,(H,24,26)
• InChIKey: LQQLOTNMGYUJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.142375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.77933073
• LogD (pH = 7.4): 2.2006764
• Log P: 4.108356
• 摩尔折射率: 114.078 cm^3
• 极化性: 45.141357 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.24
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7