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

• ChemBase编号: 585636
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c25-13-15-12-24(22-21-15)16-7-9-23(10-8-16)19(26)6-5-14-11-20-18-4-2-1-3-17(14)18/h1-4,11-12,16,20,25H,5-10,13H2
• InChIKey: PEKBDQNFHVCYRW-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-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: (1-{1-[3-(1H-indol-3-yl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.899665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96572196
• LogD (pH = 7.4): 0.9657229
• Log P: 0.9657231
• 摩尔折射率: 109.7438 cm^3
• 极化性: 38.71966 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.82
• LOG S: -2.38
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5