(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase编号: 368892
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(ncc(CN2CCC(CC3OCCCC3)(CC2)CO)cn1)c1ccc(cc1)OC
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)OC)CC1CCCCO1
• InChI: InChI=1S/C24H33N3O3/c1-29-21-7-5-20(6-8-21)23-25-15-19(16-26-23)17-27-11-9-24(18-28,10-12-27)14-22-4-2-3-13-30-22/h5-8,15-16,22,28H,2-4,9-14,17-18H2,1H3
• InChIKey: CYVVINVVXOFQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• 别名: [1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• 极化性: 46.64898 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.101298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20457819
• LogD (pH = 7.4): 1.9904397
• Log P: 2.7803109
• 摩尔折射率: 129.1728 cm^3

Provided by Chembridge

• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.56