1-(3-chlorophenyl)-4-[(3-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 842720
• 分子式: C28H33ClN4O2S
• 平均质量: 525.10522
• 单一同位素质量: 524.201275
• SMILES: C(=O)(N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1)c1scnc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1scnc1
• InChI: InChI=1S/C28H33ClN4O2S/c29-23-6-4-8-25(18-23)32-14-12-31(13-15-32)20-22-5-3-9-26(17-22)35-16-10-24-7-1-2-11-33(24)28(34)27-19-30-21-36-27/h3-6,8-9,17-19,21,24H,1-2,7,10-16,20H2
• InChIKey: NVEDLDMKLGJQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-(3-{2-[1-(1,3-thiazol-5-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8409784
• LogD (pH = 7.4): 4.5266724
• Log P: 4.9602942
• 摩尔折射率: 147.0482 cm^3
• 极化性: 55.994526 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.88
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8