2-(3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}phenoxy)acetamide

• ChemBase编号: 786263
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cccc(c1)OCC(=O)N)C
• InChI: InChI=1S/C17H25N3O4/c1-19(2)11-17(23)7-4-8-20(12-17)16(22)13-5-3-6-14(9-13)24-10-15(18)21/h3,5-6,9,23H,4,7-8,10-12H2,1-2H3,(H2,18,21)
• InChIKey: ODWQQWIDDCWZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}phenoxy)acetamide
• 别名: 2-[3-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.988669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6945517
• LogD (pH = 7.4): -2.0975666
• Log P: -0.49751657
• 摩尔折射率: 90.712 cm^3
• 极化性: 34.911625 Å^3
• 极化表面积: 96.1 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6