5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 430706
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C25H35N3O4/c1-20(29)25(22-5-3-2-4-6-22)9-11-27(12-10-25)24(31)21-7-8-23(30)28(19-21)14-13-26-15-17-32-18-16-26/h2-6,21H,7-19H2,1H3
• InChIKey: ASGWNUGKGRMHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12053982
• LogD (pH = 7.4): 0.9657476
• Log P: 1.0003954
• 摩尔折射率: 123.0797 cm^3
• 极化性: 47.84708 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -0.06
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6