N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(furan-2-yl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 363679
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: C(=O)(C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1occc1
• Canonical SMILES: O=C(C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)c1ccco1
• InChI: InChI=1S/C24H29FN2O4/c25-21-7-2-1-5-19(21)16-26-11-9-18(10-12-26)15-27(17-20-6-3-13-30-20)24(29)23(28)22-8-4-14-31-22/h1-2,4-5,7-8,14,18,20H,3,6,9-13,15-17H2
• InChIKey: NRRGBZRTCSTFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1343658
• LogD (pH = 7.4): 2.6956892
• Log P: 2.9643147
• 摩尔折射率: 115.615 cm^3
• 极化性: 44.283894 Å^3
• 极化表面积: 62.99 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: 2.81
• LOG S: -2.66
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8