4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methoxyphenyl}morpholine

• ChemBase编号: 444840
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(c(c1)N1CCOCC1)OC
• InChI: InChI=1S/C21H33N3O3/c1-5-18-15-23(8-9-24(18)16(2)3)21(25)17-6-7-20(26-4)19(14-17)22-10-12-27-13-11-22/h6-7,14,16,18H,5,8-13,15H2,1-4H3
• InChIKey: KUSSBNDEXRXSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methoxyphenyl}morpholine
• IUPAC传统名: 4-[5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-methoxyphenyl]morpholine
• 别名: 4-{5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-methoxyphenyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.072475806
• LogD (pH = 7.4): 1.8391085
• Log P: 2.5627103
• 摩尔折射率: 109.0564 cm^3
• 极化性: 41.519707 Å^3
• 极化表面积: 45.25 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: 2.12
• LOG S: -3.75
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5