N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 363278
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: C(=O)(N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)CN1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1)CN1CCCCC1
• InChI: InChI=1S/C26H36N4O3/c31-26(22-29-11-4-1-5-12-29)30(21-24-8-2-3-10-27-24)20-23-7-6-9-25(19-23)33-18-15-28-13-16-32-17-14-28/h2-3,6-10,19H,1,4-5,11-18,20-22H2
• InChIKey: NBRWRVBULUXXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-(piperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-2-(1-piperidinyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1312209
• LogD (pH = 7.4): 1.6516016
• Log P: 2.114147
• 摩尔折射率: 129.9332 cm^3
• 极化性: 50.814564 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.45
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10