(3S,4R)-3-benzyl-4-methyl-1-(4-methylpyrimidine-5-carbonyl)piperidin-4-ol

• ChemBase编号: 590837
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H23N3O2/c1-14-17(11-20-13-21-14)18(23)22-9-8-19(2,24)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,13,16,24H,8-10,12H2,1-2H3/t16-,19+/m0/s1
• InChIKey: VJNDLUXXXMMCNH-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(4-methylpyrimidine-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(4-methylpyrimidine-5-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(4-methyl-5-pyrimidinyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1354083
• LogD (pH = 7.4): 1.1354302
• Log P: 1.1354305
• 摩尔折射率: 93.6605 cm^3
• 极化性: 35.51481 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.47
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3