N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide

• ChemBase编号: 585511
• 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)Cc1cnccc1)N1CCOCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)N1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C17H26N4O2/c1-19-7-4-16(5-8-19)21(14-15-3-2-6-18-13-15)17(22)20-9-11-23-12-10-20/h2-3,6,13,16H,4-5,7-12,14H2,1H3
• InChIKey: ZMZFADFUXUWMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0252662
• LogD (pH = 7.4): -1.1990207
• Log P: -0.15402323
• 摩尔折射率: 89.7107 cm^3
• 极化性: 34.635155 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.67
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3