1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(morpholin-2-yl)ethan-1-one

• ChemBase编号: 691782
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(CN(C(=O)CC2OCCNC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CC1CNCCO1
• InChI: InChI=1S/C19H29N3O3/c1-19(2)14-21(18(23)12-15-13-20-8-11-25-15)9-10-22(19)16-6-4-5-7-17(16)24-3/h4-7,15,20H,8-14H2,1-3H3
• InChIKey: NTBBZOGGNUKHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(morpholin-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(morpholin-2-yl)ethanone
• 别名: 2-{2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4854214
• LogD (pH = 7.4): 0.20364384
• Log P: 1.2815139
• 摩尔折射率: 97.9065 cm^3
• 极化性: 38.058422 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4