4-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 647926
• 分子式: C19H35N3O2S
• 平均质量: 369.5651
• 单一同位素质量: 369.24499838
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCCSC)CCC1)N1CCOCC1
• Canonical SMILES: CSCCCN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H35N3O2S/c1-25-15-3-7-20-9-5-18(6-10-20)22-8-2-4-17(16-22)19(23)21-11-13-24-14-12-21/h17-18H,2-16H2,1H3
• InChIKey: CCCAONUVQZLTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[3-(methylsulfanyl)propyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-[3-(methylthio)propyl]-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): -4.6718616
• LogD (pH = 7.4): -2.242118
• Log P: 0.8761391
• 摩尔折射率: 106.1945 cm^3
• 极化性: 41.55106 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: 2.04
• LOG S: -3.64
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6