N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 393027
• 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)CN2CCC(CC2)c2ccccc2)CCN1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCN1CCNC1=O
• InChI: InChI=1S/C18H26N4O2/c23-17(19-8-12-22-13-9-20-18(22)24)14-21-10-6-16(7-11-21)15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,19,23)(H,20,24)
• InChIKey: YEAHXJSPMLLALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.87041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8222327
• LogD (pH = 7.4): -0.12892573
• Log P: 0.32021987
• 摩尔折射率: 93.4719 cm^3
• 极化性: 35.975227 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6