(3-{2-[1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 757425
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-16-14-17(26-21-16)19(25)24-11-6-15(7-12-24)18-20-8-13-23(18)10-5-9-22(2)3/h8,13,15,17H,4-7,9-12,14H2,1-3H3
• InChIKey: RCYHOBWEWSCFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.391797
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0626128
• LogD (pH = 7.4): -1.2321303
• Log P: 1.0395242
• 摩尔折射率: 101.6844 cm^3
• 极化性: 39.231964 Å^3
• 极化表面积: 62.96 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: 1.41
• LOG S: -3.04
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 7