2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 492491
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(CN2CCOCC2)CCCC1)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(CN1CCCCC1CN1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C18H28N4O2/c23-18(20-13-16-5-1-3-7-19-16)15-22-8-4-2-6-17(22)14-21-9-11-24-12-10-21/h1,3,5,7,17H,2,4,6,8-15H2,(H,20,23)
• InChIKey: LVGREILTLRLDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[2-(4-morpholinylmethyl)-1-piperidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.899064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9064996
• LogD (pH = 7.4): -0.15723614
• Log P: 0.38343608
• 摩尔折射率: 93.6309 cm^3
• 极化性: 36.86353 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -1.86
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6