N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 654859
• 分子式: C23H30FN3O2S
• 平均质量: 431.5666032
• 单一同位素质量: 431.20427644
• SMILES: c1(nc(sc1)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H30FN3O2S/c1-17-25-22(16-30-17)23(28)27(15-20-6-4-12-29-20)13-18-8-10-26(11-9-18)14-19-5-2-3-7-21(19)24/h2-3,5,7,16,18,20H,4,6,8-15H2,1H3
• InChIKey: BZGYKAFQGKLRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7223584
• LogD (pH = 7.4): 2.488946
• Log P: 3.212117
• 摩尔折射率: 117.5597 cm^3
• 极化性: 44.84726 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7