1-{1-[6-(aminomethyl)pyrimidin-4-yl]piperidin-4-yl}-3-phenylpropan-1-ol

• ChemBase编号: 861742
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N2CCC(CC2)C(CCc2ccccc2)O)cc(ncn1)CN
• Canonical SMILES: NCc1ncnc(c1)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C19H26N4O/c20-13-17-12-19(22-14-21-17)23-10-8-16(9-11-23)18(24)7-6-15-4-2-1-3-5-15/h1-5,12,14,16,18,24H,6-11,13,20H2
• InChIKey: AJSVNUWWIJIZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(aminomethyl)pyrimidin-4-yl]piperidin-4-yl}-3-phenylpropan-1-ol
• IUPAC传统名: 1-{1-[6-(aminomethyl)pyrimidin-4-yl]piperidin-4-yl}-3-phenylpropan-1-ol
• 别名: 1-{1-[6-(aminomethyl)pyrimidin-4-yl]piperidin-4-yl}-3-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.935226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41396326
• LogD (pH = 7.4): 1.2057648
• Log P: 2.2556076
• 摩尔折射率: 97.5967 cm^3
• 极化性: 37.18337 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.61
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6