ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 491799
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: n1(c2nccs2)c(CN2CCC(C(=O)OCC)(Cc3cc(OC)ccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3S/c1-3-30-22(28)24(17-19-6-4-8-21(16-19)29-2)9-13-26(14-10-24)18-20-7-5-12-27(20)23-25-11-15-31-23/h4-8,11-12,15-16H,3,9-10,13-14,17-18H2,1-2H3
• InChIKey: JWSNASALHBYQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5020335
• LogD (pH = 7.4): 4.209921
• Log P: 4.6917334
• 摩尔折射率: 132.4721 cm^3
• 极化性: 47.50416 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6