4-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 850911
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cc(ncn1)C1CCN(Cc2c(OC)cccc2)CC1)N1CCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-26-20-7-3-2-6-18(20)15-24-12-8-17(9-13-24)19-14-21(23-16-22-19)25-10-4-5-11-25/h2-3,6-7,14,16-17H,4-5,8-13,15H2,1H3
• InChIKey: WPDDKPUCFIDACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-methoxybenzyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5857648
• LogD (pH = 7.4): 2.3848836
• Log P: 3.342832
• 摩尔折射率: 106.399 cm^3
• 极化性: 40.192814 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.64
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5