3-(pyrrolidin-1-ylmethyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 465347
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N5O2/c25-18(16-5-3-6-17(11-16)24-14-20-21-15-24)23-10-4-7-19(26,13-23)12-22-8-1-2-9-22/h3,5-6,11,14-15,26H,1-2,4,7-10,12-13H2
• InChIKey: NNGVQVCPIJVNOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-ylmethyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-(pyrrolidin-1-ylmethyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-ol
• 别名: 3-(pyrrolidin-1-ylmethyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.13059
• LogD (pH = 7.4): -1.7072831
• Log P: 0.1976243
• 摩尔折射率: 112.0476 cm^3
• 极化性: 38.4726 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4