methyl N-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 424038
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CNC(=O)OC)CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C18H26N2O4/c1-24-18(23)19-13-17(22)20-11-9-15(10-12-20)16(21)8-7-14-5-3-2-4-6-14/h2-6,15-16,21H,7-13H2,1H3,(H,19,23)
• InChIKey: CXEREZGRKLRXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.651609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.227202
• LogD (pH = 7.4): 1.2272019
• Log P: 1.227202
• 摩尔折射率: 90.8675 cm^3
• 极化性: 35.372288 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.78
• LOG S: -3.16
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7