N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 338137
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O4/c1-27-17-21-8-9-22(29-21)23(26)25(16-20-7-4-14-28-20)15-18-10-12-24(13-11-18)19-5-2-3-6-19/h8-9,18-20H,2-7,10-17H2,1H3
• InChIKey: DLXMSPVTEBQWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-(methoxymethyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-[(1-cyclopentyl-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): -1.0666025
• LogD (pH = 7.4): -0.11261838
• Log P: 2.3879604
• 摩尔折射率: 113.7023 cm^3
• 极化性: 43.91254 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.54
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7