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

• ChemBase编号: 568203
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-20(2,21)19(25)24-10-4-5-17(15-24)23-13-11-22(12-14-23)16-6-8-18(26-3)9-7-16/h6-9,17H,4-5,10-15,21H2,1-3H3
• InChIKey: LUWFCAITWYLFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9936273
• LogD (pH = 7.4): 0.054582745
• Log P: 1.5592417
• 摩尔折射率: 105.0683 cm^3
• 极化性: 40.729076 Å^3
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4