2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 771165
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(N(C(C)C)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)CC(=O)N(C(C)C)C
• InChI: InChI=1S/C22H36N4O2/c1-18(2)23(3)22(27)17-24-11-5-6-20(16-24)26-14-12-25(13-15-26)19-7-9-21(28-4)10-8-19/h7-10,18,20H,5-6,11-17H2,1-4H3
• InChIKey: WRHIDDKNGIQZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• 别名: N-isopropyl-2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.64174855
• LogD (pH = 7.4): 1.1711569
• Log P: 2.1467228
• 摩尔折射率: 115.0978 cm^3
• 极化性: 44.414173 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6