1-[2-(dimethylamino)ethyl]-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 390346
• 分子式: C19H34N4O2S
• 平均质量: 382.56386
• 单一同位素质量: 382.24024735
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(N3CCSCC3)CC2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C19H34N4O2S/c1-20(2)9-10-23-15-16(3-4-18(23)24)19(25)22-7-5-17(6-8-22)21-11-13-26-14-12-21/h16-17H,3-15H2,1-2H3
• InChIKey: LTKWCYXLMXEELH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -6.301493
• LogD (pH = 7.4): -2.8172383
• Log P: -0.48569366
• 摩尔折射率: 108.2874 cm^3
• 极化性: 42.074238 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 0.32
• LOG S: 0.74
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0