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

• ChemBase编号: 780383
• 分子式: C17H29N9O
• 平均质量: 375.47186
• 单一同位素质量: 375.24950659
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(CCCn2nnnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CCCn1cnnn1)CN1CCOCC1
• InChI: InChI=1S/C17H29N9O/c1-23-16(13-25-8-10-27-11-9-25)19-20-17(23)15-4-2-5-24(12-15)6-3-7-26-14-18-21-22-26/h14-15H,2-13H2,1H3
• InChIKey: AAUPGSXJLRPSJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -4.137759
• LogD (pH = 7.4): -2.349106
• Log P: -1.0791925
• 摩尔折射率: 117.5139 cm^3
• 极化性: 38.803474 Å^3
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.18
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 7