4-[(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 862568
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2NCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)[C@@H]1CCCN1
• InChI: InChI=1S/C19H25N5O/c25-19(17-2-1-7-21-17)23-11-5-16(6-12-23)18-22-10-13-24(18)14-15-3-8-20-9-4-15/h3-4,8-10,13,16-17,21H,1-2,5-7,11-12,14H2/t17-/m0/s1
• InChIKey: KBPKIZPNTYRELF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(2-{1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 4-{[2-(1-L-prolyl-4-piperidinyl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.588609
• LogD (pH = 7.4): -1.8435383
• Log P: 0.54804176
• 摩尔折射率: 96.224 cm^3
• 极化性: 37.2887 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.57
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4