3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 423954
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-21-10-7-19-17(21)15-20-8-5-16(6-9-20)3-4-18(23)22-11-13-24-14-12-22/h7,10,16H,2-6,8-9,11-15H2,1H3
• InChIKey: LUGOZRSUFAESSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4453675
• LogD (pH = 7.4): 0.14353743
• Log P: 0.5780129
• 摩尔折射率: 94.7759 cm^3
• 极化性: 36.657825 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.99
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5