N-(2-methoxyethyl)-1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 465364
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(c(nc[nH]1)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H33N5O2/c1-15-18(22-14-21-15)13-23-9-5-17(6-10-23)24-8-3-4-16(12-24)19(25)20-7-11-26-2/h14,16-17H,3-13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: NCTKOLIKRSYTQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1292815
• LogD (pH = 7.4): -3.3156593
• Log P: -0.52687395
• 摩尔折射率: 103.4659 cm^3
• 极化性: 40.029797 Å^3
• 极化表面积: 73.49 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: 2
• Log P: -0.15
• LOG S: -3.03
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7