1-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)morpholin-3-yl]ethan-1-one

• ChemBase编号: 445116
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: c1(C(=O)N2C(CC(=O)N3CCC(CC3)CO)COCC2)c(nns1)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1COCCN1C(=O)c1snnc1C
• InChI: InChI=1S/C16H24N4O4S/c1-11-15(25-18-17-11)16(23)20-6-7-24-10-13(20)8-14(22)19-4-2-12(9-21)3-5-19/h12-13,21H,2-10H2,1H3
• InChIKey: NYYXAEVLTPPRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)morpholin-3-yl]ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)morpholin-3-yl]ethanone
• 别名: [1-({4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-morpholinyl}acetyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90088236
• LogD (pH = 7.4): -0.900882
• Log P: -0.900882
• 摩尔折射率: 93.29 cm^3
• 极化性: 35.2109 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.88
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 4