1-(3-chlorophenyl)-4-({3-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)piperazine

• ChemBase编号: 323791
• 分子式: C30H34ClN5O2S
• 平均质量: 564.14126
• 单一同位素质量: 563.21217403
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C30H34ClN5O2S/c31-24-6-4-8-26(20-24)34-14-12-33(13-15-34)21-23-5-3-9-27(19-23)38-17-10-25-7-1-2-11-36(25)29(37)28-22-35-16-18-39-30(35)32-28/h3-6,8-9,16,18-20,22,25H,1-2,7,10-15,17,21H2
• InChIKey: COSKVTNVKVVBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-({3-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-({3-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)piperazine
• 别名: 6-({2-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-1-piperidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2555745
• LogD (pH = 7.4): 4.941295
• Log P: 5.3749175
• 摩尔折射率: 169.1381 cm^3
• 极化性: 59.855835 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 5.4
• LOG S: -7.09
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8