4-[(4-methyl-5-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 426291
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2n(ccn2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1nccn1C)CN1CCOCC1
• InChI: InChI=1S/C18H29N7O/c1-22-7-5-19-16(22)13-25-6-3-4-15(12-25)18-21-20-17(23(18)2)14-24-8-10-26-11-9-24/h5,7,15H,3-4,6,8-14H2,1-2H3
• InChIKey: BKDNFVNEGSVNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.177762
• LogD (pH = 7.4): -0.6699732
• Log P: -0.4174934
• 摩尔折射率: 102.874 cm^3
• 极化性: 38.668385 Å^3
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.28
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 5