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

• ChemBase编号: 817790
• 分子式: C21H28FN3OS
• 平均质量: 389.5299232
• 单一同位素质量: 389.19371175
• SMILES: n1c(CC(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)csc1C
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H28FN3OS/c1-16-23-19(15-27-16)13-21(26)24(2)14-17-7-10-25(11-8-17)12-9-18-5-3-4-6-20(18)22/h3-6,15,17H,7-14H2,1-2H3
• InChIKey: KXFCPAFKHTULGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1484018
• LogD (pH = 7.4): 1.8924423
• Log P: 3.0623546
• 摩尔折射率: 108.1114 cm^3
• 极化性: 41.306416 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7