1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 714205
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O/c1-20-9-4-3-5-16(20)6-7-18(24)23-13-11-22(12-14-23)15-17-19-8-10-21(17)2/h8,10,16H,3-7,9,11-15H2,1-2H3
• InChIKey: VCLRGOLGLMIABD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4733894
• LogD (pH = 7.4): -1.5182726
• Log P: 0.49433464
• 摩尔折射率: 96.7961 cm^3
• 极化性: 37.486664 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5