1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 732452
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)(CC1)C(=O)N
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)11-12-21-10-7-19-14(21)13-3-8-22(9-4-13)16(24)17(5-6-17)15(18)23/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H2,18,23)
• InChIKey: JQMDPVMOMPZEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.593144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.841894
• LogD (pH = 7.4): -1.8769598
• Log P: -0.34575823
• 摩尔折射率: 91.8064 cm^3
• 极化性: 35.350964 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.71
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 6