1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 787630
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H38N4O/c1-3-25-13-10-21(11-14-25)24(29)28-12-6-8-22(19-28)26-15-17-27(18-16-26)23-9-5-4-7-20(23)2/h4-5,7,9,21-22H,3,6,8,10-19H2,1-2H3
• InChIKey: CTAHNXVKTXBJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(1-ethylpiperidine-4-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-{1-[(1-ethyl-4-piperidinyl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3694613
• LogD (pH = 7.4): 0.8901176
• Log P: 2.996368
• 摩尔折射率: 121.5543 cm^3
• 极化性: 46.62855 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.56
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3