N-[(4-hydroxy-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}azepan-4-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 678407
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(CNC(=O)N2CCCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCCC1)NCC1(O)CCCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-17(2)25-14-9-21-18(25)15-23-10-6-7-20(27,8-13-23)16-22-19(26)24-11-4-3-5-12-24/h9,14,17,27H,3-8,10-13,15-16H2,1-2H3,(H,22,26)
• InChIKey: SXBNJCVDRTUIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}azepan-4-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(1-isopropylimidazol-2-yl)methyl]azepan-4-yl}methyl)piperidine-1-carboxamide
• 别名: N-({4-hydroxy-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-azepanyl}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.283957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2141409
• LogD (pH = 7.4): 0.29836854
• Log P: 0.61162454
• 摩尔折射率: 107.2108 cm^3
• 极化性: 41.40631 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.07
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5