1-[3-(morpholin-4-yl)propyl]-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 773179
• 分子式: C22H38N4O3S
• 平均质量: 438.62712
• 单一同位素质量: 438.2664621
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H38N4O3S/c27-21-3-2-19(18-26(21)7-1-6-23-10-14-29-15-11-23)22(28)25-8-4-20(5-9-25)24-12-16-30-17-13-24/h19-20H,1-18H2
• InChIKey: AAFAPWMCNJKKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)propyl]-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)propyl]-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[3-(4-morpholinyl)propyl]-5-{[4-(4-thiomorpholinyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.01949
• LogD (pH = 7.4): -1.9958568
• Log P: -0.64423436
• 摩尔折射率: 122.2273 cm^3
• 极化性: 47.571655 Å^3
• 极化表面积: 56.33 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: 0.3
• LOG S: 0.73
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6