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

• ChemBase编号: 417565
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H36N2O4/c1-20-6-3-4-7-22(20)17-27-13-11-21(12-14-27)16-28(18-23-8-5-15-31-23)26(29)25-10-9-24(32-25)19-30-2/h3-4,6-7,9-10,21,23H,5,8,11-19H2,1-2H3
• InChIKey: PCFJNOAZSAQWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-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): -0.021300841
• LogD (pH = 7.4): 1.4629525
• Log P: 3.2711532
• 摩尔折射率: 126.9429 cm^3
• 极化性: 48.619705 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: 3.35
• LOG S: -2.9
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8