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

• ChemBase编号: 472635
• 分子式: C25H37N3O2S
• 平均质量: 443.64518
• 单一同位素质量: 443.26064844
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1csc(n1)C(C)C)CC(C)C
• InChI: InChI=1S/C25H37N3O2S/c1-18(2)14-28(25(29)22-17-31-24(26-22)19(3)4)15-20-10-12-27(13-11-20)16-21-8-6-7-9-23(21)30-5/h6-9,17-20H,10-16H2,1-5H3
• InChIKey: FIWJQBCXZYIUIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.187274
• LogD (pH = 7.4): 3.9520268
• Log P: 4.98098
• 摩尔折射率: 128.4974 cm^3
• 极化性: 49.554802 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: 4.6
• LOG S: -3.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6