N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 321606
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O4/c1-30-18-22-8-9-24(32-22)25(29)28(17-21-6-4-14-31-21)15-19-10-12-27(13-11-19)16-20-5-2-3-7-23(20)26/h2-3,5,7-9,19,21H,4,6,10-18H2,1H3
• InChIKey: JDDRRLCDJNMLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-5-(methoxymethyl)-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41067806
• LogD (pH = 7.4): 2.1772625
• Log P: 2.9004338
• 摩尔折射率: 122.1181 cm^3
• 极化性: 46.53902 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.81
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8