2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 487171
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(N2CC(c3n(CC4CC4)ccn3)CCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)c1nccn1CC1CC1)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(25-11-1-2-12-25)19-6-3-9-23-21(19)26-13-4-5-18(16-26)20-24-10-14-27(20)15-17-7-8-17/h3,6,9-10,14,17-18H,1-2,4-5,7-8,11-13,15-16H2
• InChIKey: XKTRDWQAGUIPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-(1-pyrrolidinylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5275887
• LogD (pH = 7.4): 2.4826534
• Log P: 2.5963223
• 摩尔折射率: 110.9324 cm^3
• 极化性: 41.409157 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5