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

• ChemBase编号: 589773
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H34N6O/c1-2-27-13-11-25-22(27)19-26-12-5-6-20(18-26)8-9-23(30)29-16-14-28(15-17-29)21-7-3-4-10-24-21/h3-4,7,10-11,13,20H,2,5-6,8-9,12,14-19H2,1H3
• InChIKey: ZLNAJTCCBOMRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69157624
• LogD (pH = 7.4): 1.6377478
• Log P: 1.9894919
• 摩尔折射率: 120.3296 cm^3
• 极化性: 45.796078 Å^3
• 极化表面积: 57.5 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: 0.55
• LOG S: -3.8
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6