1-(1,3-benzoxazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 785494
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N(Cc2noc3c2CCCC3)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc2c(o1)cccc2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-24(14-18-16-6-2-4-8-19(16)27-23-18)15-10-12-25(13-11-15)21-22-17-7-3-5-9-20(17)26-21/h3,5,7,9,15H,2,4,6,8,10-14H2,1H3
• InChIKey: BWXMISCRQDXXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzoxazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-(1,3-benzoxazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(1,3-benzoxazol-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3173345
• LogD (pH = 7.4): 3.0304844
• Log P: 3.5258036
• 摩尔折射率: 105.1222 cm^3
• 极化性: 40.7003 Å^3
• 极化表面积: 58.54 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.19
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 4