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

• ChemBase编号: 509639
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)CN2CCOCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-19(16-23-11-13-27-14-12-23)24-8-4-17(5-9-24)20-22-7-10-25(20)15-18-3-1-2-6-21-18/h1-3,6-7,10,17H,4-5,8-9,11-16H2
• InChIKey: NINTTZANDBDJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0232038
• LogD (pH = 7.4): 0.1377312
• Log P: 0.17630737
• 摩尔折射率: 102.7847 cm^3
• 极化性: 39.83195 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -1.98
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5