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

• ChemBase编号: 744174
• 分子式: C29H33ClN4O2S
• 平均质量: 537.11592
• 单一同位素质量: 536.201275
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C29H33ClN4O2S/c1-21-26-18-23(30)8-9-27(26)31-28(21)29(35)34-12-10-33(11-13-34)14-15-36-24-6-3-5-22(17-24)19-32(2)20-25-7-4-16-37-25/h3-9,16-18,31H,10-15,19-20H2,1-2H3
• InChIKey: VZQKSEHXOHGFFZ-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.400634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5931425
• LogD (pH = 7.4): 4.4177136
• Log P: 5.477388
• 摩尔折射率: 152.3873 cm^3
• 极化性: 59.408417 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: 5.89
• LOG S: -5.84
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 9