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

• ChemBase编号: 390031
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCCN1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c25-19(4-2-8-22-11-13-26-14-12-22)23-9-1-3-18(16-23)20-21-7-10-24(20)15-17-5-6-17/h7,10,17-18H,1-6,8-9,11-16H2
• InChIKey: WQMQZNCXTWSNJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3146852
• LogD (pH = 7.4): 0.8104659
• Log P: 1.0501934
• 摩尔折射率: 102.0936 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.5
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7