methyl 4-{[2-(hydroxymethyl)piperidine-1-carbonyl]amino}-3-methylbenzoate

• ChemBase编号: 352265
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(cc1C)C(=O)OC
• InChI: InChI=1S/C16H22N2O4/c1-11-9-12(15(20)22-2)6-7-14(11)17-16(21)18-8-4-3-5-13(18)10-19/h6-7,9,13,19H,3-5,8,10H2,1-2H3,(H,17,21)
• InChIKey: WYWNRMFKULHOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(hydroxymethyl)piperidine-1-carbonyl]amino}-3-methylbenzoate
• IUPAC传统名: methyl 4-[2-(hydroxymethyl)piperidine-1-carbonylamino]-3-methylbenzoate
• 别名: methyl 4-({[2-(hydroxymethyl)piperidin-1-yl]carbonyl}amino)-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.724089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0616922
• LogD (pH = 7.4): 2.0616903
• Log P: 2.0616922
• 摩尔折射率: 84.5621 cm^3
• 极化性: 31.661196 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4