4-({3-[(3-hydroxypropyl)carbamoyl]piperidin-1-yl}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 862043
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(c(cc(cc1C)CN1CC(C(=O)NCCCO)CCC1)C)OC(=O)C
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H30N2O4/c1-14-10-17(11-15(2)19(14)26-16(3)24)12-22-8-4-6-18(13-22)20(25)21-7-5-9-23/h10-11,18,23H,4-9,12-13H2,1-3H3,(H,21,25)
• InChIKey: SEMXNVUZLLXZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(3-hydroxypropyl)carbamoyl]piperidin-1-yl}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({3-[(3-hydroxypropyl)carbamoyl]piperidin-1-yl}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-[(3-{[(3-hydroxypropyl)amino]carbonyl}piperidin-1-yl)methyl]-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.528021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.59591
• LogD (pH = 7.4): 0.031824943
• Log P: 1.5643556
• 摩尔折射率: 101.92 cm^3
• 极化性: 39.330414 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8