[(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 791608
• 分子式: C29H35N5O2S
• 平均质量: 517.6855
• 单一同位素质量: 517.25114639
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2ncsc2)C)ccc1)C)C
• Canonical SMILES: CN(Cc1ncsc1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C29H35N5O2S/c1-21-22(2)31-28-26(21)8-5-9-27(28)29(35)34-12-10-33(11-13-34)14-15-36-25-7-4-6-23(16-25)17-32(3)18-24-19-37-20-30-24/h4-9,16,19-20,31H,10-15,17-18H2,1-3H3
• InChIKey: UPAYRSMWSSMDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.083355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7569174
• LogD (pH = 7.4): 3.8519306
• Log P: 3.9802866
• 摩尔折射率: 150.651 cm^3
• 极化性: 58.431404 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: 4.15
• LOG S: -4.81
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 9