2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 613241
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(CC2CC2)ccn1)C1CN(CC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H28N4O2/c23-17(21-8-10-24-11-9-21)14-20-6-1-2-16(13-20)18-19-5-7-22(18)12-15-3-4-15/h5,7,15-16H,1-4,6,8-14H2
• InChIKey: RVAIXCIGBHEFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0032716
• LogD (pH = 7.4): 0.12309265
• Log P: 0.5245195
• 摩尔折射率: 92.6392 cm^3
• 极化性: 35.8588 Å^3
• 极化表面积: 50.6 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: 1.18
• LOG S: -2.63
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5