N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 356082
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H33FN2O3/c1-18-14-23(19(2)31-18)25(29)28(17-22-7-5-13-30-22)15-20-9-11-27(12-10-20)16-21-6-3-4-8-24(21)26/h3-4,6,8,14,20,22H,5,7,9-13,15-17H2,1-2H3
• InChIKey: CVPMSEUCRIROEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2,5-dimethyl-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0940216
• LogD (pH = 7.4): 2.8606062
• Log P: 3.5837774
• 摩尔折射率: 121.0954 cm^3
• 极化性: 45.678253 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.98
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7