4-{[3-(carbamoylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 607453
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C1(C(=O)NCc2ncccc2)NCCN(C1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCNC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H25N5O3/c21-19(26)14-28-17-6-3-4-15(10-17)12-25-9-8-23-18(13-25)20(27)24-11-16-5-1-2-7-22-16/h1-7,10,18,23H,8-9,11-14H2,(H2,21,26)(H,24,27)
• InChIKey: OYDYVGAZOPIHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(carbamoylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-{[3-(carbamoylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[3-(2-amino-2-oxoethoxy)benzyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.380908
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.064957
• LogD (pH = 7.4): -1.292055
• Log P: -0.41297072
• 摩尔折射率: 104.2084 cm^3
• 极化性: 41.016556 Å^3
• 极化表面积: 109.58 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: 6
• 质子供体: 3
• Log P: -0.75
• LOG S: -1.36
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8