1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 569874
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1nnnc1C)CC1CC1
• InChI: InChI=1S/C15H25N5O2/c1-12-16-17-18-20(12)8-5-14(22)19-7-2-6-15(10-19,11-21)9-13-3-4-13/h13,21H,2-11H2,1H3
• InChIKey: XLCSIWCRDYPRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: {3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14381959
• LogD (pH = 7.4): -0.14381884
• Log P: -0.14381883
• 摩尔折射率: 95.1097 cm^3
• 极化性: 31.521906 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.91
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6