3-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 722157
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(ccn1)CCC)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C17H30N4O/c1-2-8-21-12-7-18-16(21)13-20-11-6-17(22,15-20)14-19-9-4-3-5-10-19/h7,12,22H,2-6,8-11,13-15H2,1H3
• InChIKey: SSFMITTWLIBXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9952564
• LogD (pH = 7.4): -1.3723133
• Log P: 1.0232246
• 摩尔折射率: 89.9614 cm^3
• 极化性: 35.05611 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.12
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6