(3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 665083
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(Cc2n(ccn2)C)C[C@H](C1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCC1)[C@@H]1C[C@H](CN2CCCC2)CN(C1)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O/c1-22-11-6-21-19(22)16-24-14-17(13-23-7-2-3-8-23)12-18(15-24)20(26)25-9-4-5-10-25/h6,11,17-18H,2-5,7-10,12-16H2,1H3/t17-,18-/m1/s1
• InChIKey: DUYCGCDSJLQYHM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-5-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8162022
• LogD (pH = 7.4): -1.9204574
• Log P: 0.4526351
• 摩尔折射率: 104.733 cm^3
• 极化性: 40.441303 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: 0.13
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5