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

• ChemBase编号: 767072
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)NC1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(23-18-5-1-2-6-18)25-12-3-4-17(15-25)19-22-11-13-24(19)14-16-7-9-21-10-8-16/h7-11,13,17-18H,1-6,12,14-15H2,(H,23,26)
• InChIKey: KBYFXOPMMLFUAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90692663
• LogD (pH = 7.4): 1.7908973
• Log P: 1.8225774
• 摩尔折射率: 100.636 cm^3
• 极化性: 38.740395 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: 1.77
• LOG S: -1.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4