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

• ChemBase编号: 385191
• 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)CCC)CC1)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H34N4O2/c1-3-9-23-10-4-16(5-11-23)15-18(25)24-12-6-17(7-13-24)19(26)20-21-8-14-22(20)2/h8,14,16-17,19,26H,3-7,9-13,15H2,1-2H3
• InChIKey: LJEMFGNDHPZZSZ-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-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(1-propyl-4-piperidinyl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8383367
• LogD (pH = 7.4): -1.0853813
• Log P: 0.8650837
• 摩尔折射率: 103.912 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6