[(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 633555
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-15-18(10-21-20(22-15)24-7-5-4-6-8-24)19(27)25-12-16(11-23(2)3)9-17(13-25)14-26/h10,16-17,26H,4-9,11-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: JXAAVIFAYBDCOL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7698298
• LogD (pH = 7.4): -1.4807862
• Log P: 0.6151086
• 摩尔折射率: 109.174 cm^3
• 极化性: 40.759254 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.27
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5