4-[1-(2-phenylethyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 605714
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(cc(ncn1)C1CCN(CC1)CCc1ccccc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H28N4/c1-2-6-18(7-3-1)8-13-24-14-9-19(10-15-24)20-16-21(23-17-22-20)25-11-4-5-12-25/h1-3,6-7,16-17,19H,4-5,8-15H2
• InChIKey: KFPZWHXZJYNASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-phenylethyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-phenylethyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5033943
• LogD (pH = 7.4): 2.0625496
• Log P: 3.7891645
• 摩尔折射率: 104.6908 cm^3
• 极化性: 39.459538 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.04
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5