1-(cyclopropylmethyl)-3-hydroxy-3-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 828573
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1nc(sc1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1csc(n1)C)CC1CC1
• InChI: InChI=1S/C15H23N3O2S/c1-11-17-13(9-21-11)7-16-10-15(20)5-2-6-18(14(15)19)8-12-3-4-12/h9,12,16,20H,2-8,10H2,1H3
• InChIKey: RTCYOPJVDGCIAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.506352
• LogD (pH = 7.4): 0.03791197
• Log P: 0.29750383
• 摩尔折射率: 81.6184 cm^3
• 极化性: 32.049778 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6