4-[4-(1-cyclopentylpiperidine-3-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine

• ChemBase编号: 791768
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H33N5O/c1-16-17(2)22-15-23-20(16)24-10-12-25(13-11-24)21(27)18-6-5-9-26(14-18)19-7-3-4-8-19/h15,18-19H,3-14H2,1-2H3
• InChIKey: IWEBTSFHAFCVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-cyclopentylpiperidine-3-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• IUPAC传统名: 4-[4-(1-cyclopentylpiperidine-3-carbonyl)piperazin-1-yl]-5,6-dimethylpyrimidine
• 别名: 4-{4-[(1-cyclopentyl-3-piperidinyl)carbonyl]-1-piperazinyl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4567438
• LogD (pH = 7.4): -0.13530186
• Log P: 2.4682775
• 摩尔折射率: 109.4039 cm^3
• 极化性: 41.375465 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3