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

• ChemBase编号: 574142
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CC(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)CC(=O)NC1CC1
• InChI: InChI=1S/C21H32N4O2/c1-27-20-7-3-2-6-19(20)25-13-11-24(12-14-25)18-5-4-10-23(15-18)16-21(26)22-17-8-9-17/h2-3,6-7,17-18H,4-5,8-16H2,1H3,(H,22,26)
• InChIKey: JMTJDIGJSDOLSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.611755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9544843
• LogD (pH = 7.4): 0.8415926
• Log P: 1.6152283
• 摩尔折射率: 108.2449 cm^3
• 极化性: 41.84403 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6