1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 336451
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C19H25N3O3S2/c1-15-20-21-18(27-15)26-13-17(24)22-10-7-19(14-23,8-11-22)9-12-25-16-5-3-2-4-6-16/h2-6,23H,7-14H2,1H3
• InChIKey: DYVNUBKKTKJLLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4895833
• LogD (pH = 7.4): 1.4895855
• Log P: 1.4895855
• 摩尔折射率: 109.6399 cm^3
• 极化性: 41.91023 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.44
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8