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

• ChemBase编号: 468963
• 分子式: C22H29FN4O2S
• 平均质量: 432.5546632
• 单一同位素质量: 432.19952541
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(nns1)C
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(C(=O)c1snnc1C)CC1CCCO1
• InChI: InChI=1S/C22H29FN4O2S/c1-16-21(30-25-24-16)22(28)27(15-19-6-4-12-29-19)13-17-8-10-26(11-9-17)14-18-5-2-3-7-20(18)23/h2-3,5,7,17,19H,4,6,8-15H2,1H3
• InChIKey: NDYXMCDDPQDPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40720057
• LogD (pH = 7.4): 2.1737852
• Log P: 2.8969564
• 摩尔折射率: 116.9562 cm^3
• 极化性: 44.03223 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7