1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one

• ChemBase编号: 562751
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(Sc2ccc(cc2)C)C)CC1)C(N)(C)C
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C20H29N5OS/c1-14-5-7-17(8-6-14)27-15(2)19(26)24-11-9-16(10-12-24)25-13-18(22-23-25)20(3,4)21/h5-8,13,15-16H,9-12,21H2,1-4H3
• InChIKey: WAFOXEOQZCNPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-[(4-methylphenyl)sulfanyl]propan-1-one
• 别名: 2-[1-(1-{2-[(4-methylphenyl)thio]propanoyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.06

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26240703
• LogD (pH = 7.4): 1.2173469
• Log P: 2.5563447
• 摩尔折射率: 122.1396 cm^3
• 极化性: 42.921505 Å^3
• 极化表面积: 77.04 Å^2