{1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 640992
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C15H25N5O2/c16-5-7-20-9-13(17-18-20)14(22)19-6-1-4-15(10-19,11-21)8-12-2-3-12/h9,12,21H,1-8,10-11,16H2
• InChIKey: MDPYTMBPMICMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol
• 别名: [1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(cyclopropylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0679078
• LogD (pH = 7.4): -2.240163
• Log P: -0.06791185
• 摩尔折射率: 94.5028 cm^3
• 极化性: 31.853584 Å^3
• 极化表面积: 97.27 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: 2
• Log P: -1.52
• LOG S: -1.45
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6