4-(1-ethylpiperidine-2-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 671100
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(CN(C(=O)C2N(CC)CCCC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C21H33N3O2/c1-5-22-13-9-8-11-18(22)20(25)23-14-15-24(21(2,3)16-23)17-10-6-7-12-19(17)26-4/h6-7,10,12,18H,5,8-9,11,13-16H2,1-4H3
• InChIKey: PFIQGTVIRCMPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethylpiperidine-2-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(1-ethylpiperidine-2-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-ethyl-2-piperidinyl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5426106
• LogD (pH = 7.4): 2.3063643
• Log P: 3.0054128
• 摩尔折射率: 106.393 cm^3
• 极化性: 41.047028 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4