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

• ChemBase编号: 817803
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCN1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c25-19(6-9-22-11-13-26-14-12-22)23-8-2-5-18(16-23)20-21-7-10-24(20)15-17-3-1-4-17/h7,10,17-18H,1-6,8-9,11-16H2
• InChIKey: FSZAPDUWPNNOPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1003652
• LogD (pH = 7.4): 0.9886833
• Log P: 1.206101
• 摩尔折射率: 101.9396 cm^3
• 极化性: 39.612167 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: 1.14
• LOG S: -2.8
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6