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

• ChemBase编号: 830358
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)C(N)(C)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H32N4O/c1-16-7-4-5-9-18(16)23-13-11-22(12-14-23)17-8-6-10-24(15-17)19(25)20(2,3)21/h4-5,7,9,17H,6,8,10-15,21H2,1-3H3
• InChIKey: PTMOUCCXVXGZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3649335
• LogD (pH = 7.4): 0.70584035
• Log P: 2.2303343
• 摩尔折射率: 103.6463 cm^3
• 极化性: 39.98507 Å^3
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.5
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3