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

• ChemBase编号: 567432
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1c(c[nH]c1C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H33N5O2/c1-15-21-12-17(22-15)14-23-9-5-18(6-10-23)24-8-3-4-16(13-24)19(25)20-7-11-26-2/h12,16,18H,3-11,13-14H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: FHGCHJRVKRPYPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.9495387
• LogD (pH = 7.4): -3.0808182
• Log P: -0.37370864
• 摩尔折射率: 102.9154 cm^3
• 极化性: 40.02829 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: -0.82
• LOG S: -2.46
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7