4-(1-{1-[2-(propan-2-ylsulfanyl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 735901
• 分子式: C20H37N3O2S
• 平均质量: 383.59168
• 单一同位素质量: 383.26064844
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCSC(C)C)CCC1)N1CCOCC1
• Canonical SMILES: CC(SCCN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H37N3O2S/c1-17(2)26-15-12-21-8-5-19(6-9-21)23-7-3-4-18(16-23)20(24)22-10-13-25-14-11-22/h17-19H,3-16H2,1-2H3
• InChIKey: BJSQGKSSQNEAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[2-(propan-2-ylsulfanyl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[2-(isopropylsulfanyl)ethyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[2-(isopropylthio)ethyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1221466
• LogD (pH = 7.4): -1.7395924
• Log P: 1.2260989
• 摩尔折射率: 110.7489 cm^3
• 极化性: 43.394905 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.26
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6