3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 475191
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: n1c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cccc1C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H31N3O2/c1-16-4-2-5-18(22-16)15-23-11-9-17(10-12-23)7-8-20(24)21-14-19-6-3-13-25-19/h2,4-5,17,19H,3,6-15H2,1H3,(H,21,24)
• InChIKey: FLEBUUUFBZTFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.680432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0447475
• LogD (pH = 7.4): 0.72202563
• Log P: 1.4514155
• 摩尔折射率: 99.0447 cm^3
• 极化性: 38.942577 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7