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

• ChemBase编号: 600093
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(c(ncc1)C)CC1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)Cn1ccnc1C)C
• InChI: InChI=1S/C18H32N4O/c1-16-19-6-9-21(16)14-17-4-7-20(8-5-17)15-18(2,3)22-10-12-23-13-11-22/h6,9,17H,4-5,7-8,10-15H2,1-3H3
• InChIKey: UGSMWAHVESNNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}propan-2-yl)morpholine
• 别名: 4-(1,1-dimethyl-2-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.278637
• LogD (pH = 7.4): -1.468127
• Log P: 1.1862192
• 摩尔折射率: 94.7699 cm^3
• 极化性: 36.89657 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 1.2
• LOG S: -1.55
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5