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

• ChemBase编号: 369526
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-19(16-23-9-11-27-12-10-23)24-7-2-4-18(15-24)20-22-6-8-25(20)14-17-3-1-5-21-13-17/h1,3,5-6,8,13,18H,2,4,7,9-12,14-16H2
• InChIKey: OCVGRGAOCZZAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{3-[1-(3-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): -0.95644724
• LogD (pH = 7.4): 0.21355529
• Log P: 0.25074294
• 摩尔折射率: 103.1529 cm^3
• 极化性: 39.83099 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: 0.13
• LOG S: -2.02
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5