4-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 746677
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C19H32N4O2/c1-16(21-12-14-25-15-13-21)18-5-9-23(10-6-18)19(24)4-3-8-22-11-7-20-17(22)2/h7,11,16,18H,3-6,8-10,12-15H2,1-2H3
• InChIKey: ITMVTCUBOPRTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 4-(1-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0743725
• LogD (pH = 7.4): -0.53311986
• Log P: 0.5310648
• 摩尔折射率: 99.2672 cm^3
• 极化性: 38.502106 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.47
• LOG S: -2.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6