N-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 622996
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ncc1)C1CCN(Cc2cnccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-20(17-5-1-2-6-17)23-19-7-11-22-25(19)18-8-12-24(13-9-18)15-16-4-3-10-21-14-16/h3-4,7,10-11,14,17-18H,1-2,5-6,8-9,12-13,15H2,(H,23,26)
• InChIKey: NEEADDWSWKCDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6055054
• LogD (pH = 7.4): 1.1653357
• Log P: 1.9306476
• 摩尔折射率: 113.5857 cm^3
• 极化性: 39.1139 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5