3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 676946
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H26N2O4S/c19-16(11-15-3-10-23(20,21)13-15)18-4-1-14(2-5-18)12-17-6-8-22-9-7-17/h3,10,14-15H,1-2,4-9,11-13H2
• InChIKey: VJUPOICAHGOGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 4-({1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.801383
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4446425
• LogD (pH = 7.4): -1.700269
• Log P: -1.1047169
• 摩尔折射率: 89.6257 cm^3
• 极化性: 35.41678 Å^3
• 极化表面积: 66.92 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: -0.66
• LOG S: -2.44
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4