1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide

• ChemBase编号: 676573
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(#CC1(O)CCCC1)C(N1CCC(C(=O)N)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(N1CCC(CC1)C(=O)N)C#CC1(O)CCCC1
• InChI: InChI=1S/C21H25N3O2/c22-15-16-4-3-5-18(14-16)19(6-11-21(26)9-1-2-10-21)24-12-7-17(8-13-24)20(23)25/h3-5,14,17,19,26H,1-2,7-10,12-13H2,(H2,23,25)
• InChIKey: YUIFJXZQWDQWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• 别名: 1-[1-(3-cyanophenyl)-3-(1-hydroxycyclopentyl)prop-2-yn-1-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4442932
• LogD (pH = 7.4): 1.9413438
• Log P: 2.1588864
• 摩尔折射率: 101.3551 cm^3
• 极化性: 38.73333 Å^3
• 极化表面积: 90.35 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: 2
• Log P: 1.2
• LOG S: -3.05
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 5