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

• ChemBase编号: 414258
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C23H33N3O2S/c1-17(2)22-24-20(16-29-22)23(27)25(3)15-18-9-12-26(13-10-18)14-11-19-7-5-6-8-21(19)28-4/h5-8,16-18H,9-15H2,1-4H3
• InChIKey: CNLCFETTXRGREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-isopropyl-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-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): 0.91354877
• LogD (pH = 7.4): 2.5746107
• Log P: 4.025338
• 摩尔折射率: 119.5082 cm^3
• 极化性: 45.79927 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6