(3S,4R)-3-methoxy-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-4-amine

• ChemBase编号: 551251
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-20-10-14(17(21-12)13-6-4-3-5-7-13)18(23)22-9-8-15(19)16(11-22)24-2/h3-7,10,15-16H,8-9,11,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: CSRXPDYXIACOSW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-methoxy-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-4-amine
• IUPAC传统名: (3S,4R)-3-methoxy-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-4-amine
• 别名: (3S*,4R*)-3-methoxy-1-[(2-methyl-4-phenylpyrimidin-5-yl)carbonyl]piperidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.43

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.161879
• LogD (pH = 7.4): -0.9311443
• Log P: 0.95053214
• 摩尔折射率: 92.2128 cm^3
• 极化性: 36.63269 Å^3
• 极化表面积: 81.34 Å^2