N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 380379
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c(nns1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1snnc1C)C
• InChI: InChI=1S/C19H25FN4OS/c1-14-18(26-22-21-14)19(25)23(2)13-16-7-10-24(11-8-16)9-6-15-4-3-5-17(20)12-15/h3-5,12,16H,6-11,13H2,1-2H3
• InChIKey: NUDCWJMNSMTAJW-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,4-dimethyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,4-dimethyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16215318
• LogD (pH = 7.4): 1.5761968
• Log P: 2.7670286
• 摩尔折射率: 103.4565 cm^3
• 极化性: 38.45449 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6