N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 487558
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C18H27N3O4/c1-3-24-16-12-23-11-14(16)21-17(22)18(6-9-19-10-7-18)25-15-5-4-8-20-13(15)2/h4-5,8,14,16,19H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
• InChIKey: FVTKWFFVWNEERT-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4838295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.827866
• LogD (pH = 7.4): -2.4765236
• Log P: -0.29323947
• 摩尔折射率: 92.1625 cm^3
• 极化性: 36.664303 Å^3
• 极化表面积: 81.71 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: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.67
• 极化表面积: 81.71 Å^2
• 可自由旋转的化学键: 6