N-(2-{4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenoxy}ethyl)acetamide

• ChemBase编号: 513265
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1)OCCNC(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-5-18-14-22(11-12-23(18)15(2)3)20(25)17-6-8-19(9-7-17)26-13-10-21-16(4)24/h6-9,15,18H,5,10-14H2,1-4H3,(H,21,24)
• InChIKey: GVOLBKBFZQHGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenoxy}ethyl)acetamide
• IUPAC传统名: N-{2-[4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenoxy]ethyl}acetamide
• 别名: N-(2-{4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenoxy}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.986864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75371987
• LogD (pH = 7.4): 1.0082096
• Log P: 1.6950297
• 摩尔折射率: 102.9469 cm^3
• 极化性: 39.783672 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7