N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 566631
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(=O)N(CCNC(=O)c2cc(CC3CCNCC3)ccc2)CCN1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C18H26N4O2/c23-17(20-8-10-22-11-9-21-18(22)24)16-3-1-2-15(13-16)12-14-4-6-19-7-5-14/h1-3,13-14,19H,4-12H2,(H,20,23)(H,21,24)
• InChIKey: XBRFGPRMNBFHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.616288
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6702259
• LogD (pH = 7.4): -2.2133036
• Log P: 0.5613402
• 摩尔折射率: 93.9498 cm^3
• 极化性: 35.758583 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6