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

• ChemBase编号: 659081
• 分子式: C30H36N4O2S
• 平均质量: 516.69744
• 单一同位素质量: 516.25589741
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1)C)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C30H36N4O2S/c1-22-23(2)31-29-27(22)10-5-11-28(29)30(35)34-14-12-33(13-15-34)16-17-36-25-8-4-7-24(19-25)20-32(3)21-26-9-6-18-37-26/h4-11,18-19,31H,12-17,20-21H2,1-3H3
• InChIKey: CIFNPALNAYFESA-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2,3-dimethyl-1H-indole-7-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.083355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1787293
• LogD (pH = 7.4): 4.078999
• Log P: 5.1529036
• 摩尔折射率: 152.8547 cm^3
• 极化性: 59.323227 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 1
• Log P: 5.45
• LOG S: -5.61
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 9