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

• ChemBase编号: 758599
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CCO)CCC1)C
• Canonical SMILES: OCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(12-20-7-2-3-8-20)17-18-16(19)13-5-4-9-21(11-13)15(23)6-10-22/h13,22H,2-12H2,1H3
• InChIKey: KDBOTGJLEOBATD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.2222 cm^3
• 极化性: 33.887817 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.771118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5785828
• LogD (pH = 7.4): -1.2008942
• Log P: -1.0493821

Provided by Chembridge

• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.64