2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 438445
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCCc1occc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C28H35N3O3/c1-33-27-7-3-2-5-23(27)12-16-30-28(32)21-22-8-10-25(11-9-22)31-18-14-24(15-19-31)29-17-13-26-6-4-20-34-26/h2-11,20,24,29H,12-19,21H2,1H3,(H,30,32)
• InChIKey: MAJVSQBGZJYHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[4-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27024326
• LogD (pH = 7.4): 1.2039219
• Log P: 3.4796722
• 摩尔折射率: 136.3692 cm^3
• 极化性: 52.225674 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -5.94
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 10