3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol

• ChemBase编号: 476452
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCCO)CCC1)C
• Canonical SMILES: OCCCN1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H29N5O2/c1-19-15(13-21-7-10-23-11-8-21)17-18-16(19)14-4-2-5-20(12-14)6-3-9-22/h14,22H,2-13H2,1H3
• InChIKey: UOSQPJDWYQNUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol
• IUPAC传统名: 3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol
• 别名: 3-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.9333725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.96523
• LogD (pH = 7.4): -2.163021
• Log P: -0.9504813
• 摩尔折射率: 92.2406 cm^3
• 极化性: 34.80729 Å^3
• 极化表面积: 66.65 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: -0.65
• LOG S: 0.004
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6