2-(morpholin-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 748706
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c28-22(21(18-4-3-8-23-16-18)27-12-14-29-15-13-27)25-19-6-10-26(11-7-19)17-20-5-1-2-9-24-20/h1-5,8-9,16,19,21H,6-7,10-15,17H2,(H,25,28)
• InChIKey: ICDPIMSTLPTDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2-(pyridin-3-yl)acetamide
• 别名: 2-(4-morpholinyl)-2-(3-pyridinyl)-N-[1-(2-pyridinylmethyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6074667
• LogD (pH = 7.4): -0.010773639
• Log P: 0.20022146
• 摩尔折射率: 111.4517 cm^3
• 极化性: 43.712627 Å^3
• 极化表面积: 70.59 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: 1
• Log P: -0.23
• LOG S: -1.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6