3-methyl-4-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 498865
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(C(=O)NCC1)C)Cc1cc(OCCCCN2CCCCC2)ccc1
• Canonical SMILES: CC1C(=O)NCCN1Cc1cccc(c1)OCCCCN1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-18-21(25)22-10-14-24(18)17-19-8-7-9-20(16-19)26-15-6-5-13-23-11-3-2-4-12-23/h7-9,16,18H,2-6,10-15,17H2,1H3,(H,22,25)
• InChIKey: RMBOIABVOYQXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)piperazin-2-one
• 别名: 3-methyl-4-[3-(4-piperidin-1-ylbutoxy)benzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.039341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7137438
• LogD (pH = 7.4): 0.12416587
• Log P: 2.4952605
• 摩尔折射率: 106.0634 cm^3
• 极化性: 41.432835 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8