N-ethyl-4-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 611129
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N(CC1OCCC1)CC)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)CC1CCCO1
• InChI: InChI=1S/C19H29N3O2/c1-3-21(15-18-5-4-14-24-18)19(23)16-6-8-17(9-7-16)22-12-10-20(2)11-13-22/h6-9,18H,3-5,10-15H2,1-2H3
• InChIKey: HJCQOPIYDFVFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-ethyl-4-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-ethyl-4-(4-methylpiperazin-1-yl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24028958
• LogD (pH = 7.4): 1.4818897
• Log P: 2.0017986
• 摩尔折射率: 98.4118 cm^3
• 极化性: 37.15659 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.93
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5