1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 670483
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c20-17(25)19(5-6-19)18(26)23-10-3-15(4-11-23)16-22-9-12-24(16)13-14-1-7-21-8-2-14/h1-2,7-9,12,15H,3-6,10-11,13H2,(H2,20,25)
• InChIKey: PXVWJWQOLNCKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.590852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7872806
• LogD (pH = 7.4): 0.1091107
• Log P: 0.14239796
• 摩尔折射率: 96.243 cm^3
• 极化性: 36.99276 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 1
• Log P: -1.31
• LOG S: -0.67
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5