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

• ChemBase编号: 522179
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: n1c(scc1C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1scc(n1)C
• InChI: InChI=1S/C19H32N4O2S/c1-15-14-26-18(21-15)13-22-9-5-17(6-10-22)23-8-3-4-16(12-23)19(24)20-7-11-25-2/h14,16-17H,3-13H2,1-2H3,(H,20,24)
• InChIKey: VVGPHGFHCSPVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.747232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.527268
• LogD (pH = 7.4): -2.1757934
• Log P: 0.40355417
• 摩尔折射率: 105.169 cm^3
• 极化性: 40.99306 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7