2-{6-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 458624
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc(nc(c1)CCN)C)N1C[C@H](c2cc(OC)ccc2)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC[C@H](C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N4O/c1-14-21-17(8-9-20)12-19(22-14)23-10-4-6-16(13-23)15-5-3-7-18(11-15)24-2/h3,5,7,11-12,16H,4,6,8-10,13,20H2,1-2H3/t16-/m1/s1
• InChIKey: VOGHILYXTPDJJA-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34662998
• LogD (pH = 7.4): 0.8631031
• Log P: 3.0027936
• 摩尔折射率: 97.9112 cm^3
• 极化性: 37.08433 Å^3
• 极化表面积: 64.27 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: 2.15
• LOG S: -2.41
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5