1-(2-methoxyphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 347091
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C1CCN(CC1)C
• InChI: InChI=1S/C23H36N4O2/c1-24-12-9-19(10-13-24)23(28)27-11-5-6-20(18-27)25-14-16-26(17-15-25)21-7-3-4-8-22(21)29-2/h3-4,7-8,19-20H,5-6,9-18H2,1-2H3
• InChIKey: PNHOSGSMCMTIGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9942343
• LogD (pH = 7.4): 0.27091435
• Log P: 1.9684672
• 摩尔折射率: 118.2277 cm^3
• 极化性: 45.528572 Å^3
• 极化表面积: 39.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.39
• 极化表面积: 39.26 Å^2