N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 738846
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c(nns1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1snnc1C)CC(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-16(2)13-26(22(27)21-17(3)23-24-29-21)14-18-9-11-25(12-10-18)15-19-7-5-6-8-20(19)28-4/h5-8,16,18H,9-15H2,1-4H3
• InChIKey: PGYHOBAECPCAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-4-methyl-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): 0.6285929
• LogD (pH = 7.4): 2.3933442
• Log P: 3.4222972
• 摩尔折射率: 118.6925 cm^3
• 极化性: 45.036907 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.75
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6