dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 751213
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)13-14-24-12-9-21-19(24)15-7-10-25(11-8-15)20(26)18-16-5-3-4-6-17(16)27-22-18/h9,12,15H,3-8,10-11,13-14H2,1-2H3
• InChIKey: MQAOLXQQEKJNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{2-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7415365
• LogD (pH = 7.4): 0.22339767
• Log P: 1.7545993
• 摩尔折射率: 105.621 cm^3
• 极化性: 39.355854 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.46
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5