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

• ChemBase编号: 489782
• 分子式: C29H35ClN4O2S
• 平均质量: 539.1318
• 单一同位素质量: 538.21692506
• SMILES: c1(C(=O)N2C(CCOc3cc(CN4CCN(c5cc(Cl)ccc5)CC4)ccc3)CCCC2)nc(sc1)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1csc(n1)C
• InChI: InChI=1S/C29H35ClN4O2S/c1-22-31-28(21-37-22)29(35)34-12-3-2-8-25(34)11-17-36-27-10-4-6-23(18-27)20-32-13-15-33(16-14-32)26-9-5-7-24(30)19-26/h4-7,9-10,18-19,21,25H,2-3,8,11-17,20H2,1H3
• InChIKey: BPOHXWYMNHVMEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.2174556
• LogD (pH = 7.4): 4.903148
• Log P: 5.33677
• 摩尔折射率: 151.3328 cm^3
• 极化性: 57.74802 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
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 5.47
• LOG S: -6.74
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4