N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 674457
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: c1(CN(C(=O)C2CCN(CC2)C(C)C)CCOC)c(ccs1)C
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C(C)C)Cc1sccc1C
• InChI: InChI=1S/C18H30N2O2S/c1-14(2)19-8-5-16(6-9-19)18(21)20(10-11-22-4)13-17-15(3)7-12-23-17/h7,12,14,16H,5-6,8-11,13H2,1-4H3
• InChIKey: LXJYCDXFANCEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.55442274
• LogD (pH = 7.4): 0.8544885
• Log P: 2.780873
• 摩尔折射率: 96.7402 cm^3
• 极化性: 37.37457 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7