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

• ChemBase编号: 625554
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C22H34N6/c1-26(2)13-5-14-27-17-12-23-21(27)19-9-15-28(16-10-19)22-24-11-8-20(25-22)18-6-3-4-7-18/h8,11-12,17-19H,3-7,9-10,13-16H2,1-2H3
• InChIKey: RFQQRVQHPWPEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4-cyclopentylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1665837
• LogD (pH = 7.4): 0.8350031
• Log P: 3.2134464
• 摩尔折射率: 115.2625 cm^3
• 极化性: 43.54255 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.0
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7