[(3-{2-[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 338354
• 分子式: C28H32ClN5O2S
• 平均质量: 538.10398
• 单一同位素质量: 537.19652397
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C28H32ClN5O2S/c1-20-25-15-22(29)6-7-26(25)31-27(20)28(35)34-10-8-33(9-11-34)12-13-36-24-5-3-4-21(14-24)16-32(2)17-23-18-37-19-30-23/h3-7,14-15,18-19,31H,8-13,16-17H2,1-2H3
• InChIKey: YHAMKCJPQGOLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.40063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1704516
• LogD (pH = 7.4): 4.190603
• Log P: 4.304771
• 摩尔折射率: 150.1836 cm^3
• 极化性: 58.528564 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.21
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 9