1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-propoxyethan-1-one

• ChemBase编号: 820241
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)COCCC)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCCOCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H33N3O2/c1-3-15-26-17-21(25)24-10-6-8-19(16-24)22-11-13-23(14-12-22)20-9-5-4-7-18(20)2/h4-5,7,9,19H,3,6,8,10-17H2,1-2H3
• InChIKey: KCBYRICBWCZNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-propoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-propoxyethanone
• 别名: 1-(2-methylphenyl)-4-[1-(propoxyacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.809475
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7674504
• LogD (pH = 7.4): 2.44324
• Log P: 2.8581429
• 摩尔折射率: 106.8054 cm^3
• 极化性: 40.98537 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6