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

• ChemBase编号: 832157
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)ncsc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cscn1)CCN(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-24(2)11-12-26(22(27)20-16-29-17-23-20)14-18-7-6-10-25(13-18)15-19-8-4-5-9-21(19)28-3/h4-5,8-9,16-18H,6-7,10-15H2,1-3H3
• InChIKey: UDJLELTWIXFXJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1601837
• LogD (pH = 7.4): 0.3657079
• Log P: 2.4302914
• 摩尔折射率: 119.0314 cm^3
• 极化性: 45.640728 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -0.99
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7