N-cyclopentyl-4-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase编号: 717084
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H28N4O3/c23-16(20-15-3-1-2-4-15)5-6-17(24)22-10-7-18(25,8-11-22)13-21-12-9-19-14-21/h9,12,14-15,25H,1-8,10-11,13H2,(H,20,23)
• InChIKey: MFVGSXBRSSJOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.234176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3681514
• LogD (pH = 7.4): -0.9036603
• Log P: -0.83788294
• 摩尔折射率: 93.8391 cm^3
• 极化性: 36.30642 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.32
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6