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

• ChemBase编号: 439427
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-19(16-23-11-13-27-14-12-23)24-8-3-18(4-9-24)20-22-7-10-25(20)15-17-1-5-21-6-2-17/h1-2,5-7,10,18H,3-4,8-9,11-16H2
• InChIKey: YMCNXEMFXQZOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{4-[1-(4-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): -1.2802007
• LogD (pH = 7.4): 0.05187328
• Log P: 0.09483548
• 摩尔折射率: 103.3069 cm^3
• 极化性: 39.82947 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