1-(cyclopropylmethyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 777158
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccc(n1)C)CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-13-4-2-5-15(19-13)10-18-12-17(22)8-3-9-20(16(17)21)11-14-6-7-14/h2,4-5,14,18,22H,3,6-12H2,1H3
• InChIKey: HKFUPVVUKLJPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(6-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.63139
• LogD (pH = 7.4): 0.025608713
• Log P: 0.42934406
• 摩尔折射率: 84.4039 cm^3
• 极化性: 33.346996 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.07
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6