1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 409770
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)CCc1ccncc1
• InChI: InChI=1S/C22H25N5O/c28-21(7-6-18-8-11-23-12-9-18)26-14-3-4-19(16-26)22-25-13-15-27(22)17-20-5-1-2-10-24-20/h1-2,5,8-13,15,19H,3-4,6-7,14,16-17H2
• InChIKey: KLJQEORYXNAQQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 2-[(2-{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8637284
• LogD (pH = 7.4): 1.6913747
• Log P: 1.7204529
• 摩尔折射率: 107.2932 cm^3
• 极化性: 41.503723 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.43
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6