(1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 411508
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C20H29N5O2S/c26-19(18-5-4-14-28-18)16-6-10-24(11-7-16)20(27)17-15-25(22-21-17)13-12-23-8-2-1-3-9-23/h4-5,14-16,19,26H,1-3,6-13H2
• InChIKey: NNYJLSULPBKJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: [1-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4-piperidinyl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.81673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8940083
• LogD (pH = 7.4): 0.8404796
• Log P: 2.0488653
• 摩尔折射率: 121.6943 cm^3
• 极化性: 41.93532 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -3.71
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6