3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 738032
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H32N4O2/c1-18-7-2-4-10-21(18)27-15-13-26(14-16-27)19-8-6-12-28(17-19)24(29)23-20-9-3-5-11-22(20)30-25-23/h2,4,7,10,19H,3,5-6,8-9,11-17H2,1H3
• InChIKey: XDFMDZGQYKLCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1591613
• LogD (pH = 7.4): 3.7124484
• Log P: 3.9738522
• 摩尔折射率: 120.3336 cm^3
• 极化性: 44.778767 Å^3
• 极化表面积: 52.82 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.61
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3