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

• ChemBase编号: 718764
• 分子式: C24H32N4OS
• 平均质量: 424.60208
• 单一同位素质量: 424.22968266
• SMILES: n1(c2nccs2)c(CN(CC2CN(CCc3ccc(cc3)OC)CCC2)C)ccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C24H32N4OS/c1-26(19-22-6-4-14-28(22)24-25-12-16-30-24)17-21-5-3-13-27(18-21)15-11-20-7-9-23(29-2)10-8-20/h4,6-10,12,14,16,21H,3,5,11,13,15,17-19H2,1-2H3
• InChIKey: OYSYPWFNKAZTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-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): -0.9579785
• LogD (pH = 7.4): 1.6748612
• Log P: 4.5236316
• 摩尔折射率: 134.9134 cm^3
• 极化性: 48.19132 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: -3.03
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8