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

• ChemBase编号: 443294
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2(CC2)C)CC1)C1(O)CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1(O)CCCC1)CCC1(C)CC1
• InChI: InChI=1S/C19H30N4O2/c1-18(10-11-18)9-4-17(24)22-12-5-15(6-13-22)23-14-16(20-21-23)19(25)7-2-3-8-19/h14-15,25H,2-13H2,1H3
• InChIKey: QKUBABPDAYZTEY-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-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{4-[4-(1-hydroxycyclopentyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 1-(1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 13.222211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8839136
• LogD (pH = 7.4): 1.8839145
• Log P: 1.8839152
• 摩尔折射率: 106.8378 cm^3
• 极化性: 37.218597 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.22
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5