3-(diethylamino)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 539238
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C(=O)CCN(CC)CC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CCN(CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC)CC
• InChI: InChI=1S/C23H38N4O2/c1-4-24(5-2)14-12-23(28)27-13-8-9-20(19-27)25-15-17-26(18-16-25)21-10-6-7-11-22(21)29-3/h6-7,10-11,20H,4-5,8-9,12-19H2,1-3H3
• InChIKey: RMIDLTXNYXKOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(diethylamino)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: N,N-diethyl-3-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxo-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0307636
• LogD (pH = 7.4): -0.2749602
• Log P: 2.3239684
• 摩尔折射率: 120.127 cm^3
• 极化性: 46.259388 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.49
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 4