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

• ChemBase编号: 316728
• 分子式: C24H35N3O2S
• 平均质量: 429.6186
• 单一同位素质量: 429.24499838
• SMILES: n1c(CC(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)csc1C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1csc(n1)C)CC(C)C
• InChI: InChI=1S/C24H35N3O2S/c1-18(2)14-27(24(28)13-22-17-30-19(3)25-22)15-20-9-11-26(12-10-20)16-21-7-5-6-8-23(21)29-4/h5-8,17-18,20H,9-16H2,1-4H3
• InChIKey: VOLPTPPYYYQDBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9225617
• LogD (pH = 7.4): 2.688653
• Log P: 3.7176235
• 摩尔折射率: 123.3474 cm^3
• 极化性: 47.914024 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7