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

• ChemBase编号: 749414
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CNC)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H30N4O2/c1-20-14-19(24)23-9-3-4-17(15-23)22-12-10-21(11-13-22)16-5-7-18(25-2)8-6-16/h5-8,17,20H,3-4,9-15H2,1-2H3
• InChIKey: VVEZZWNIRVHNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(methylamino)ethanone
• 别名: (2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8638277
• LogD (pH = 7.4): -0.7353086
• Log P: 0.99029195
• 摩尔折射率: 100.6357 cm^3
• 极化性: 38.8871 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5