1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 663166
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCN2CCN(CC2)C)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O2/c1-22-12-14-23(15-13-22)11-9-20(25)24-10-3-4-18(16-24)21-17-5-7-19(26-2)8-6-17/h5-8,18,21H,3-4,9-16H2,1-2H3
• InChIKey: LPPZMBWNSFBSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: N-(4-methoxyphenyl)-1-[3-(4-methyl-1-piperazinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2158253
• LogD (pH = 7.4): -0.23843172
• Log P: 0.97508687
• 摩尔折射率: 106.395 cm^3
• 极化性: 40.72986 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: 1.34
• LOG S: -1.19
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5