3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 344665
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1nccn1CC
• InChI: InChI=1S/C20H35N5O/c1-3-22-13-15-25(16-14-22)20(26)6-5-18-7-10-23(11-8-18)17-19-21-9-12-24(19)4-2/h9,12,18H,3-8,10-11,13-17H2,1-2H3
• InChIKey: UXHQAYUYDRGPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8504364
• LogD (pH = 7.4): 0.29851034
• Log P: 1.0004408
• 摩尔折射率: 106.5001 cm^3
• 极化性: 41.17007 Å^3
• 极化表面积: 44.61 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: 1.65
• LOG S: -0.93
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5