N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 443446
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCC1(CCN(Cc2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCC1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H34N4O2/c1-29-17-14-27-25(32)23(29)18-24(31)28-20-26(22-10-6-3-7-11-22)12-15-30(16-13-26)19-21-8-4-2-5-9-21/h2-11,23H,12-20H2,1H3,(H,27,32)(H,28,31)
• InChIKey: MPKZRUWGUULZSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(1-benzyl-4-phenyl-4-piperidinyl)methyl]-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.231105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3952155
• LogD (pH = 7.4): 0.13017312
• Log P: 1.9807318
• 摩尔折射率: 127.4456 cm^3
• 极化性: 49.722805 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -1.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7