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

• ChemBase编号: 666131
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1n(cnn1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)Cc1nncn1C
• InChI: InChI=1S/C19H27N5O2/c1-22(13-17-21-20-15-23(17)2)14-19(26)10-6-11-24(18(19)25)12-9-16-7-4-3-5-8-16/h3-5,7-8,15,26H,6,9-14H2,1-2H3
• InChIKey: TYJPPLYDWWTXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88833797
• LogD (pH = 7.4): 0.20008865
• Log P: 0.26770023
• 摩尔折射率: 102.6065 cm^3
• 极化性: 38.663364 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7