1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 399099
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H23N5O2/c20-17(25)19(5-6-19)18(26)24-10-1-2-15(13-24)16-22-9-11-23(16)12-14-3-7-21-8-4-14/h3-4,7-9,11,15H,1-2,5-6,10,12-13H2,(H2,20,25)
• InChIKey: KPXFVAGKTOZYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.771397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6173538
• LogD (pH = 7.4): 0.2666244
• Log P: 0.29830542
• 摩尔折射率: 96.089 cm^3
• 极化性: 36.992672 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: -1.26
• LOG S: -0.71
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5