1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 657258
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)CCn2c(cc3c2cccc3)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-15-12-16-4-2-3-5-19(16)24(15)11-8-20(27)23-9-6-18(7-10-23)25-13-17(14-26)21-22-25/h2-5,12-13,18,26H,6-11,14H2,1H3
• InChIKey: VODSXORESCQLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(2-methylindol-1-yl)propan-1-one
• 别名: (1-{1-[3-(2-methyl-1H-indol-1-yl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0216385
• LogD (pH = 7.4): 1.0216395
• Log P: 1.0216396
• 摩尔折射率: 114.6656 cm^3
• 极化性: 40.482704 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.37
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5