N-butyl-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 530670
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)NCCCC)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H27N5O/c1-2-3-8-22-19(25)24-12-4-5-17(15-24)18-21-11-13-23(18)14-16-6-9-20-10-7-16/h6-7,9-11,13,17H,2-5,8,12,14-15H2,1H3,(H,22,25)
• InChIKey: AJNJUGPSXORLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-butyl-3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.129935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8761242
• LogD (pH = 7.4): 1.7600944
• Log P: 1.7917744
• 摩尔折射率: 98.0964 cm^3
• 极化性: 37.626637 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6