1-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 326872
• 分子式: C20H34N4O2S
• 平均质量: 394.57456
• 单一同位素质量: 394.24024735
• SMILES: n1c(sc(c1C)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C20H34N4O2S/c1-15-16(2)27-19(22-15)14-23-10-6-18(7-11-23)24-9-4-5-17(13-24)20(25)21-8-12-26-3/h17-18H,4-14H2,1-3H3,(H,21,25)
• InChIKey: HIKHSMFBPWMGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.03

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.765483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.039833
• LogD (pH = 7.4): -1.5515314
• Log P: 1.049415
• 摩尔折射率: 110.2253 cm^3
• 极化性: 42.751846 Å^3
• 极化表面积: 57.7 Å^2