1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 566407
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3oc(cc3)COC)CCC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H33N3O3/c1-27-18-21-10-9-20(29-21)17-24-11-5-6-19(16-24)25-12-14-26(15-13-25)22-7-3-4-8-23(22)28-2/h3-4,7-10,19H,5-6,11-18H2,1-2H3
• InChIKey: SVVLGUGOMNKOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methoxyphenyl)piperazine
• 别名: 1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11279552
• LogD (pH = 7.4): 1.67741
• Log P: 2.8354447
• 摩尔折射率: 116.6783 cm^3
• 极化性: 44.823963 Å^3
• 极化表面积: 41.32 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.29
• 极化表面积: 41.32 Å^2
• 可自由旋转的化学键: 5