1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 324041
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H35N5O3/c1-34-22-9-7-20(8-10-22)26(13-3-4-14-26)25(33)30-17-11-21(12-18-30)31-19-23(27-28-31)24(32)29-15-5-2-6-16-29/h7-10,19,21H,2-6,11-18H2,1H3
• InChIKey: NGBKTEIMZJIGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0092194
• LogD (pH = 7.4): 3.00922
• Log P: 3.00922
• 摩尔折射率: 141.3429 cm^3
• 极化性: 49.7167 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.55
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4