1-methyl-4-({5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)piperazine

• ChemBase编号: 436307
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H29N5O2/c1-22-11-13-24(14-12-22)15-17-3-4-18(27-17)20(26)25-8-5-16(6-9-25)19-21-7-10-23(19)2/h3-4,7,10,16H,5-6,8-9,11-15H2,1-2H3
• InChIKey: GVEZOXUJKCHHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)piperazine
• 别名: 1-methyl-4-[(5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-furyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3519394
• LogD (pH = 7.4): 0.020411061
• Log P: 0.5379753
• 摩尔折射率: 105.8794 cm^3
• 极化性: 40.05889 Å^3
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 4