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

• ChemBase编号: 345591
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O3/c1-12(19-17(22)23-2)16(21)20-9-7-14(8-10-20)11-13-3-5-15(18)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)
• InChIKey: TZERWMQLDIOTBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.515755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3582957
• LogD (pH = 7.4): 2.3582954
• Log P: 2.3582957
• 摩尔折射率: 84.7833 cm^3
• 极化性: 32.60049 Å^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.05