methyl N-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)carbamate

• ChemBase编号: 628585
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)CNC(=O)OC)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3/c1-22-16(21)18-11-15(20)19-8-6-13(7-9-19)10-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,21)
• InChIKey: IRZYIOMCFQWVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)carbamate
• IUPAC传统名: methyl N-(2-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)carbamate
• 别名: methyl {2-[4-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.556866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7895315
• LogD (pH = 7.4): 1.7895312
• Log P: 1.7895315
• 摩尔折射率: 80.2894 cm^3
• 极化性: 30.770548 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5