2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 692572
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCOCC1)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C18H28N4O2/c1-20-7-4-17(5-8-20)22(14-16-3-2-6-19-13-16)15-18(23)21-9-11-24-12-10-21/h2-3,6,13,17H,4-5,7-12,14-15H2,1H3
• InChIKey: NRTYIACMNZPEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]-1-(morpholin-4-yl)ethanone
• 别名: 1-methyl-N-[2-(4-morpholinyl)-2-oxoethyl]-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.103989
• LogD (pH = 7.4): -2.100474
• Log P: -0.37633133
• 摩尔折射率: 94.6696 cm^3
• 极化性: 36.862713 Å^3
• 极化表面积: 48.91 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: 0.85
• LOG S: -1.05
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5