N-[4-(4-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 381867
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: C1(=O)N(CCNC2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CCN1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCN1CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C25H33N5O2/c31-24(11-6-20-4-2-1-3-5-20)28-22-7-9-23(10-8-22)29-16-12-21(13-17-29)26-14-18-30-19-15-27-25(30)32/h1-5,7-10,21,26H,6,11-19H2,(H,27,32)(H,28,31)
• InChIKey: VRWVPJPVNJTPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[2-(2-oxoimidazolidin-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-[4-(4-{[2-(2-oxo-1-imidazolidinyl)ethyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.22015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9874183
• LogD (pH = 7.4): 0.027459912
• Log P: 2.2058113
• 摩尔折射率: 128.7236 cm^3
• 极化性: 48.611233 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.32
• LOG S: -5.84
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 9