2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 481322
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2ncc(C(=O)N3CCCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCC(C1)c1nccn1CC1CC1)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(25-10-1-2-11-25)18-7-8-20(24-14-18)26-12-3-4-19(16-26)21-23-9-13-27(21)15-17-5-6-17/h7-9,13-14,17,19H,1-6,10-12,15-16H2
• InChIKey: ODCBACVHOLAWTM-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}-5-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-5-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5825492
• LogD (pH = 7.4): 2.4835684
• Log P: 2.5963223
• 摩尔折射率: 110.9324 cm^3
• 极化性: 41.407375 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: 1.2
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5