1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 413700
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(ncc(CN2CCC(CN3CCCC3)(CC2)O)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-18-5-4-6-20(13-18)21-23-14-19(15-24-21)16-25-11-7-22(27,8-12-25)17-26-9-2-3-10-26/h4-6,13-15,27H,2-3,7-12,16-17H2,1H3
• InChIKey: YFQIYFABDKHYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2130306
• LogD (pH = 7.4): -0.5782485
• Log P: 2.3522983
• 摩尔折射率: 120.8913 cm^3
• 极化性: 43.07331 Å^3
• 极化表面积: 52.49 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: 2.59
• LOG S: -3.08
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5