({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 601159
• 分子式: C23H34FN3OS
• 平均质量: 419.5989632
• 单一同位素质量: 419.24066194
• SMILES: n1c(csc1CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1scc(n1)C(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H34FN3OS/c1-18(2)22-17-29-23(25-22)16-27(12-13-28-3)14-19-8-10-26(11-9-19)15-20-6-4-5-7-21(20)24/h4-7,17-19H,8-16H2,1-3H3
• InChIKey: CSLOXDUNVMHXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(4-isopropyl-1,3-thiazol-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44849902
• LogD (pH = 7.4): 2.9379654
• Log P: 4.3291006
• 摩尔折射率: 119.0706 cm^3
• 极化性: 46.058 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -2.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8