3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 443015
• 分子式: C19H33N5O2S
• 平均质量: 395.56262
• 单一同位素质量: 395.23549632
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(nns1)CCC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1snnc1CCC
• InChI: InChI=1S/C19H33N5O2S/c1-3-5-16-18(27-21-20-16)19(26)24-8-7-17(15(14-24)6-4-13-25)23-11-9-22(2)10-12-23/h15,17,25H,3-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: QOJBLKKCDMGGBH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0011148
• LogD (pH = 7.4): -0.31771463
• Log P: 1.074598
• 摩尔折射率: 109.8796 cm^3
• 极化性: 41.739258 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7