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

• ChemBase编号: 681504
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CNC(=O)OC)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C16H22N2O4/c1-12-5-3-4-6-14(12)22-13-7-9-18(10-8-13)15(19)11-17-16(20)21-2/h3-6,13H,7-11H2,1-2H3,(H,17,20)
• InChIKey: DKPNJTCEZRAHAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0967042
• LogD (pH = 7.4): 1.0967038
• Log P: 1.0967042
• 摩尔折射率: 81.7118 cm^3
• 极化性: 31.758226 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.31
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5