4-({4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase编号: 596015
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H29N3O3S/c23-19(16-13-18(25-15-16)14-20-5-9-24-10-6-20)22-3-1-17(2-4-22)21-7-11-26-12-8-21/h13,15,17H,1-12,14H2
• InChIKey: VXIVIZPHQSBBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC传统名: 4-({4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• 别名: 4-({4-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]-2-furyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7852442
• LogD (pH = 7.4): -0.7179776
• Log P: 0.4423461
• 摩尔折射率: 105.7491 cm^3
• 极化性: 40.445137 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.39
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4