methyl N-(2-{2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)carbamate

• ChemBase编号: 854976
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CNC(=O)OC)C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C17H24N2O4/c1-23-17(22)18-12-16(21)19-10-3-2-6-14(19)9-8-13-5-4-7-15(20)11-13/h4-5,7,11,14,20H,2-3,6,8-10,12H2,1H3,(H,18,22)
• InChIKey: COMNKBKUINFCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.465612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9952959
• LogD (pH = 7.4): 1.9916464
• Log P: 1.9953426
• 摩尔折射率: 86.4481 cm^3
• 极化性: 33.594837 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6