N-{3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 654143
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H29N3O4S/c1-18(2)14-20(17(22)10-11-19(3)26(5,23)24)12-13-21(18)15-8-6-7-9-16(15)25-4/h6-9H,10-14H2,1-5H3
• InChIKey: MECCRWAJPJKVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5449897
• LogD (pH = 7.4): 0.5452254
• Log P: 0.5452284
• 摩尔折射率: 102.3287 cm^3
• 极化性: 40.06938 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.62
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5