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

• ChemBase编号: 844233
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-19(16-23-10-12-27-13-11-23)24-8-1-2-18(15-24)20-22-7-9-25(20)14-17-3-5-21-6-4-17/h3-7,9,18H,1-2,8,10-16H2
• InChIKey: URXHLJVOJFIZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-(2-oxo-2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• LogD (pH = 5.5): -1.0572921
• LogD (pH = 7.4): 0.21110444
• Log P: 0.25074294
• 摩尔折射率: 103.1529 cm^3
• 极化性: 39.82938 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
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• 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
• 质子受体: 5
• 质子供体: 0