{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase编号: 606207
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1nn(c(n1)C)CCCN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)CCCn1nnnc1C)CC=C(C)C
• InChI: InChI=1S/C16H29N5O/c1-14(2)6-8-16(13-22)7-4-9-20(12-16)10-5-11-21-15(3)17-18-19-21/h6,22H,4-5,7-13H2,1-3H3
• InChIKey: VMNWYBXAWIEMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3-(3-methylbut-2-en-1-yl)piperidin-3-yl}methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.061486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2041059
• LogD (pH = 7.4): -0.71048325
• Log P: 1.0820949
• 摩尔折射率: 102.8478 cm^3
• 极化性: 34.03348 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.02
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7