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

• ChemBase编号: 824709
• 分子式: C24H32N4OS
• 平均质量: 424.60208
• 单一同位素质量: 424.22968266
• SMILES: n1(c2nccs2)c(CN(CC2CCN(CCc3c(OC)cccc3)CC2)C)ccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C24H32N4OS/c1-26(19-22-7-5-13-28(22)24-25-12-17-30-24)18-20-9-14-27(15-10-20)16-11-21-6-3-4-8-23(21)29-2/h3-8,12-13,17,20H,9-11,14-16,18-19H2,1-2H3
• InChIKey: CUTJVAJYDCJOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8947027
• LogD (pH = 7.4): 1.0854332
• Log P: 4.482075
• 摩尔折射率: 135.0122 cm^3
• 极化性: 48.192852 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.14
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8