{3-[2-(1-cyclopentanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 334649
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(C2CN(C(=O)C3CCCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-21(2)11-6-13-22-14-10-20-18(22)17-9-5-12-23(15-17)19(24)16-7-3-4-8-16/h10,14,16-17H,3-9,11-13,15H2,1-2H3
• InChIKey: YBNIHLCAZNCXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-cyclopentanecarbonylpiperidin-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-cyclopentanecarbonylpiperidin-3-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(cyclopentylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2647972
• LogD (pH = 7.4): -0.45136726
• Log P: 1.818482
• 摩尔折射率: 97.6794 cm^3
• 极化性: 37.801952 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6