methyl[(3-{2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine

• ChemBase编号: 612338
• 分子式: C30H34N4O2S
• 平均质量: 514.68156
• 单一同位素质量: 514.24024735
• SMILES: c1(nc(sc1)C)C(=O)N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C30H34N4O2S/c1-23-31-29(22-37-23)30(35)34-15-13-33(14-16-34)17-18-36-27-11-5-7-24(19-27)20-32(2)21-26-10-6-9-25-8-3-4-12-28(25)26/h3-12,19,22H,13-18,20-21H2,1-2H3
• InChIKey: KHDBARCJMZWDHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.502769
• LogD (pH = 7.4): 2.9841146
• Log P: 4.585462
• 摩尔折射率: 150.4147 cm^3
• 极化性: 58.988808 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 4.96
• LOG S: -4.07
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9