{3-[2-(1-cyclopentanecarbonylpiperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 648924
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-21(2)11-5-12-22-15-10-20-18(22)16-8-13-23(14-9-16)19(24)17-6-3-4-7-17/h10,15-17H,3-9,11-14H2,1-2H3
• InChIKey: XUTJEYPOVRUXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-cyclopentanecarbonylpiperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-cyclopentanecarbonylpiperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: (3-{2-[1-(cyclopentylcarbonyl)-4-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): -2.4344065
• LogD (pH = 7.4): -0.60901463
• Log P: 1.6625745
• 摩尔折射率: 97.8334 cm^3
• 极化性: 37.802044 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: 1.74
• LOG S: -3.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6