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

• ChemBase编号: 621598
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(c(ncc1)C1CCN(C(=O)CC2NCCOC2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CC1COCCN1
• InChI: InChI=1S/C19H30N4O2/c24-18(12-17-14-25-11-7-20-17)22-8-4-16(5-9-22)19-21-6-10-23(19)13-15-2-1-3-15/h6,10,15-17,20H,1-5,7-9,11-14H2
• InChIKey: MZYFCRYDJOEGQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2420683
• LogD (pH = 7.4): 0.12427993
• Log P: 0.7269126
• 摩尔折射率: 96.4691 cm^3
• 极化性: 37.7732 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.23
• LOG S: -3.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5