(1-methyl-1H-imidazol-2-yl)({1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl})methanol

• ChemBase编号: 475854
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(n(ccn1)C)C(C1CCN(CC(CN2CCOCC2)(C)C)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H34N4O2/c1-19(2,15-23-10-12-25-13-11-23)14-22-7-4-16(5-8-22)17(24)18-20-6-9-21(18)3/h6,9,16-17,24H,4-5,7-8,10-15H2,1-3H3
• InChIKey: ISDSSAXLEALGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl})methanol
• IUPAC传统名: {1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: [1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3529875
• LogD (pH = 7.4): -1.0633693
• Log P: 0.91541064
• 摩尔折射率: 100.7851 cm^3
• 极化性: 39.4305 Å^3
• 极化表面积: 53.76 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.41
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6