5-(2,2-diethylmorpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 694309
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC(C(=O)N2CC(OCC2)(CC)CC)C1)Cc1ncccc1
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H29N3O3/c1-3-20(4-2)15-22(11-12-26-20)19(25)16-8-9-18(24)23(13-16)14-17-7-5-6-10-21-17/h5-7,10,16H,3-4,8-9,11-15H2,1-2H3
• InChIKey: JYYKPRSJXFKGGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-diethylmorpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-(2,2-diethylmorpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[(2,2-diethyl-4-morpholinyl)carbonyl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2019781
• LogD (pH = 7.4): 1.219438
• Log P: 1.2196655
• 摩尔折射率: 98.5701 cm^3
• 极化性: 38.71303 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.88
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5