3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 351117
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(n(ccn1)C)CN1CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C14H25N5O/c1-17-5-4-16-13(17)10-18-6-8-19(9-7-18)12-14(20)2-3-15-11-14/h4-5,15,20H,2-3,6-12H2,1H3
• InChIKey: KQTIGFDSGOZKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• 别名: 3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.961345
• LogD (pH = 7.4): -4.26655
• Log P: -1.2424002
• 摩尔折射率: 79.3022 cm^3
• 极化性: 31.058609 Å^3
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.36
• LOG S: 0.55
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 4