2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 748559
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O3/c22-14(11-21-15(23)8-18-16(21)24)19-13-5-3-7-20(10-13)9-12-4-1-2-6-17-12/h1-2,4,6,13H,3,5,7-11H2,(H,18,24)(H,19,22)
• InChIKey: PVHIMWMNIQEPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.128984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5300736
• LogD (pH = 7.4): -1.3470466
• Log P: -1.259346
• 摩尔折射率: 85.9101 cm^3
• 极化性: 33.43964 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.78
• LOG S: -0.11
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5