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

• ChemBase编号: 570570
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(c2n(ccn2)CCCN(C)C)CCC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C21H31N5O2/c1-24(2)11-6-13-25-14-10-22-20(25)16-7-5-12-26(15-16)21(27)19-17-8-3-4-9-18(17)28-23-19/h10,14,16H,3-9,11-13,15H2,1-2H3
• InChIKey: YKQPQJMRVUNBIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.11281
• LogD (pH = 7.4): -0.2993825
• Log P: 1.9704665
• 摩尔折射率: 110.3324 cm^3
• 极化性: 41.192413 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.47
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6