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

• ChemBase编号: 409907
• 分子式: C23H29FN4S
• 平均质量: 412.5665632
• 单一同位素质量: 412.20969617
• SMILES: n1(c2nccs2)c(CN(CC2CCN(CCc3c(F)cccc3)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C23H29FN4S/c1-26(18-21-6-4-12-28(21)23-25-11-16-29-23)17-19-8-13-27(14-9-19)15-10-20-5-2-3-7-22(20)24/h2-7,11-12,16,19H,8-10,13-15,17-18H2,1H3
• InChIKey: FSRDUIZSVZTHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)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-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(2-fluorophenyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.666126
• LogD (pH = 7.4): 1.3512161
• Log P: 4.7824483
• 摩尔折射率: 128.7654 cm^3
• 极化性: 45.319416 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8