1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one

• ChemBase编号: 858100
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CCN(CC2)C)CC1)C1(O)CCCC1
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N1CCC(CC1)n1nnc(c1)C1(O)CCCC1
• InChI: InChI=1S/C21H35N5O2/c1-24-12-6-17(7-13-24)4-5-20(27)25-14-8-18(9-15-25)26-16-19(22-23-26)21(28)10-2-3-11-21/h16-18,28H,2-15H2,1H3
• InChIKey: HMHUKYJNUQADTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-hydroxycyclopentyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(1-hydroxycyclopentyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylpiperidin-4-yl)propan-1-one
• 别名: 1-(1-{1-[3-(1-methylpiperidin-4-yl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.222285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.079166
• LogD (pH = 7.4): -0.75049275
• Log P: 1.2906976
• 摩尔折射率: 120.6898 cm^3
• 极化性: 42.42269 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.14
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5