(3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 443726
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@@H]1(C(=O)NCC2OCCC2)C[C@H](COc2cnc(cc2)C)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1ccc(nc1)C)NCC1CCCO1
• InChI: InChI=1S/C18H27N3O3/c1-13-4-5-17(10-20-13)24-12-14-7-15(9-19-8-14)18(22)21-11-16-3-2-6-23-16/h4-5,10,14-16,19H,2-3,6-9,11-12H2,1H3,(H,21,22)/t14-,15+,16?/m0/s1
• InChIKey: CMAGUZDXTNCEFT-QMRHZFGWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.280606
• LogD (pH = 7.4): -1.8835695
• Log P: 0.08916241
• 摩尔折射率: 90.8909 cm^3
• 极化性: 35.950363 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6