N-(2-methoxyethyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 675965
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: n1c(csc1CN1CCC(CCC(=O)NCCOC)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C18H31N3O2S/c1-14(2)16-13-24-18(20-16)12-21-9-6-15(7-10-21)4-5-17(22)19-8-11-23-3/h13-15H,4-12H2,1-3H3,(H,19,22)
• InChIKey: MPZAQYRIHXMTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.627683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09306567
• LogD (pH = 7.4): 1.6149852
• Log P: 2.0975327
• 摩尔折射率: 98.2494 cm^3
• 极化性: 38.34925 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.98
• LOG S: -3.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7