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

• ChemBase编号: 786141
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCC(Cn2cncc2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H27N5O2/c26-20(25-7-3-17(4-8-25)15-23-9-6-22-16-23)19(18-2-1-5-21-14-18)24-10-12-27-13-11-24/h1-2,5-6,9,14,16-17,19H,3-4,7-8,10-13,15H2
• InChIKey: UCPLSYCYTAQHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5322674
• LogD (pH = 7.4): 0.11322209
• Log P: 0.18450809
• 摩尔折射率: 103.1543 cm^3
• 极化性: 39.828033 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: 0.15
• LOG S: -2.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5