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

• ChemBase编号: 626270
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)ncsc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1cscn1)C
• InChI: InChI=1S/C19H24FN3OS/c1-22(19(24)18-13-25-14-21-18)12-16-6-9-23(10-7-16)8-5-15-3-2-4-17(20)11-15/h2-4,11,13-14,16H,5-10,12H2,1H3
• InChIKey: IACRZDLBDBYOBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.029942496
• LogD (pH = 7.4): 1.7682927
• Log P: 2.9591246
• 摩尔折射率: 99.6193 cm^3
• 极化性: 37.515926 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.29
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6