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

• ChemBase编号: 506342
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC(CN2CCOCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)CN1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c1-21(14-18-3-2-6-20-13-18)16-19(24)23-7-4-17(5-8-23)15-22-9-11-25-12-10-22/h2-3,6,13,17H,4-5,7-12,14-16H2,1H3
• InChIKey: RLQAYJQKHTWCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: N-methyl-2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5131688
• LogD (pH = 7.4): -0.59629035
• Log P: 0.084269404
• 摩尔折射率: 99.4876 cm^3
• 极化性: 38.70377 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.52
• LOG S: -0.87
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6