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

• ChemBase编号: 382355
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: n1(c(nnc1C1CCN(CC1)CCCO)CN1CCOCC1)C
• Canonical SMILES: OCCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H29N5O2/c1-19-15(13-21-8-11-23-12-9-21)17-18-16(19)14-3-6-20(7-4-14)5-2-10-22/h14,22H,2-13H2,1H3
• InChIKey: MYVMBEFEHMXVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-ol
• 别名: 3-{4-[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: 15.933373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1658373
• LogD (pH = 7.4): -2.3752387
• Log P: -1.1063888
• 摩尔折射率: 92.3946 cm^3
• 极化性: 34.807583 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: -0.7
• LOG S: 0.05
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6