1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 602296
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)23-9-4-16(5-10-23)14-18(25)24-11-6-17(7-12-24)19(26)20-21-8-13-22(20)3/h8,13,15-17,19,26H,4-7,9-12,14H2,1-3H3
• InChIKey: GZPMMQPAMNOVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: {1-[(1-isopropyl-4-piperidinyl)acetyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9384527
• LogD (pH = 7.4): -1.17347
• Log P: 0.7591363
• 摩尔折射率: 103.8068 cm^3
• 极化性: 40.263943 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.25
• LOG S: -2.91
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5