dimethyl[3-(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 729511
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)17-14-18(27-22-17)20(26)25-11-6-16(7-12-25)19-21-8-13-24(19)10-5-9-23(3)4/h8,13-16H,5-7,9-12H2,1-4H3
• InChIKey: TWAVRYRLGPHJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: (3-{2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(3-isopropylisoxazol-5-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5897267
• LogD (pH = 7.4): -0.7643349
• Log P: 1.5072542
• 摩尔折射率: 107.0151 cm^3
• 极化性: 40.151436 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.19
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7