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

• ChemBase编号: 819635
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)NC2CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)NC1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(23-17-5-1-2-6-17)24-12-8-16(9-13-24)19-22-11-14-25(19)15-18-7-3-4-10-21-18/h3-4,7,10-11,14,16-17H,1-2,5-6,8-9,12-13,15H2,(H,23,26)
• InChIKey: XDCLARXDDCQFFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9939876
• LogD (pH = 7.4): 1.7192405
• Log P: 1.7481418
• 摩尔折射率: 100.2678 cm^3
• 极化性: 38.74298 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4