{[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 666849
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3nccnc3)C)ccc2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C28H30N6O2/c1-32(20-24-18-29-11-12-31-24)19-22-3-2-4-27(17-22)36-26-9-14-33(15-10-26)28(35)23-5-7-25(8-6-23)34-16-13-30-21-34/h2-8,11-13,16-18,21,26H,9-10,14-15,19-20H2,1H3
• InChIKey: BAEFRNTWFXUAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[3-({1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[3-({1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4474423
• LogD (pH = 7.4): 1.9100004
• Log P: 1.9986109
• 摩尔折射率: 149.1817 cm^3
• 极化性: 53.845608 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -4.17
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8