1-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 341028
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(Cc2cnc(nc2)CCOC)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H29N3O2/c1-26-12-9-21-22-14-18(15-23-21)16-24-10-7-19(8-11-24)20(25)13-17-5-3-2-4-6-17/h2-6,14-15,19-20,25H,7-13,16H2,1H3
• InChIKey: BYLRRPFCRDHTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.050180696
• LogD (pH = 7.4): 1.7732465
• Log P: 2.2784002
• 摩尔折射率: 104.6223 cm^3
• 极化性: 40.34256 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.83
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 8