N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 347206
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)C1OCCNC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CNCCO1)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O2/c1-20-9-4-15(5-10-20)21(13-14-2-6-18-7-3-14)17(22)16-12-19-8-11-23-16/h2-3,6-7,15-16,19H,4-5,8-13H2,1H3
• InChIKey: NUBRMTQOMHQNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.922388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6872053
• LogD (pH = 7.4): -2.1316893
• Log P: -0.547423
• 摩尔折射率: 89.1202 cm^3
• 极化性: 35.021896 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -0.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4