N-(oxolan-2-ylmethyl)-2-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}acetamide

• ChemBase编号: 721799
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(CN(Cc2ccc(OCC(=O)NCC3OCCC3)cc2)CC1)(C)C)C
• Canonical SMILES: O=C(COc1ccc(cc1)CN1CCN(C(C1)(C)C)C)NCC1CCCO1
• InChI: InChI=1S/C21H33N3O3/c1-21(2)16-24(11-10-23(21)3)14-17-6-8-18(9-7-17)27-15-20(25)22-13-19-5-4-12-26-19/h6-9,19H,4-5,10-16H2,1-3H3,(H,22,25)
• InChIKey: DFWJSUHFAJHNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}acetamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-2-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.855455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5409447
• LogD (pH = 7.4): 0.0941627
• Log P: 1.6145483
• 摩尔折射率: 107.2292 cm^3
• 极化性: 42.119564 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7