1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 549142
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)CCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-13-14(23-12-18-13)2-3-15(21)20-7-4-16(22,5-8-20)10-19-9-6-17-11-19/h6,9,11-12,22H,2-5,7-8,10H2,1H3
• InChIKey: JOSSDHQSGGEWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76327187
• LogD (pH = 7.4): -0.2984517
• Log P: -0.23267013
• 摩尔折射率: 88.8746 cm^3
• 极化性: 33.91643 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: -0.03
• LOG S: -2.92
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5