4-(1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 337350
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(Cc3c(ccs3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C21H33N3O2S/c1-17-6-15-27-20(17)16-22-7-4-19(5-8-22)23-9-2-18(3-10-23)21(25)24-11-13-26-14-12-24/h6,15,18-19H,2-5,7-14,16H2,1H3
• InChIKey: TVNQOAHPNAZJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)morpholine
• 别名: 1'-[(3-methyl-2-thienyl)methyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4349244
• LogD (pH = 7.4): -0.87417716
• Log P: 1.8627712
• 摩尔折射率: 111.0549 cm^3
• 极化性: 42.970703 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.78
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4