3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 677895
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1nc(cn1CCNCC1(C(=O)N(Cc2cc(OC)ccc2)CCC1)O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCn1nnc(c1)C
• InChI: InChI=1S/C19H27N5O3/c1-15-12-24(22-21-15)10-8-20-14-19(26)7-4-9-23(18(19)25)13-16-5-3-6-17(11-16)27-2/h3,5-6,11-12,20,26H,4,7-10,13-14H2,1-2H3
• InChIKey: XLUHRLFPZWGKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4960098
• LogD (pH = 7.4): -0.94047457
• Log P: 0.47600114
• 摩尔折射率: 112.9536 cm^3
• 极化性: 39.278385 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.53
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 8