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

• ChemBase编号: 377576
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(c(ncc1)C1CCN(CC(=O)N2CCOCC2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H30N4O2/c24-18(22-10-12-25-13-11-22)15-21-7-4-17(5-8-21)19-20-6-9-23(19)14-16-2-1-3-16/h6,9,16-17H,1-5,7-8,10-15H2
• InChIKey: BFCVGWQTIXQULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({4-[1-(cyclobutylmethyl)-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): -2.0100336
• LogD (pH = 7.4): 0.35955632
• Log P: 0.81318074
• 摩尔折射率: 97.3942 cm^3
• 极化性: 37.69727 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: 1.53
• LOG S: -3.03
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5