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

• ChemBase编号: 784591
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2N(CC=C)CCC2)CC1)Cc1ccncc1
• Canonical SMILES: C=CCN1CCC[C@H]1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H29N5O/c1-2-12-25-13-3-4-20(25)22(28)26-14-7-19(8-15-26)21-24-11-16-27(21)17-18-5-9-23-10-6-18/h2,5-6,9-11,16,19-20H,1,3-4,7-8,12-15,17H2/t20-/m0/s1
• InChIKey: KOLPPEKEFZLHOS-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.56
• 极化表面积: 54.26 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5032974
• LogD (pH = 7.4): 1.11368
• Log P: 1.6623394
• 摩尔折射率: 110.6814 cm^3
• 极化性: 42.572735 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6