N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 758337
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)Cn1nccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)Cn1cccn1
• InChI: InChI=1S/C23H33N5O/c29-23(19-28-14-6-12-25-28)27(16-20-7-4-11-24-15-20)18-21-8-5-13-26(17-21)22-9-2-1-3-10-22/h4,6-7,11-12,14-15,21-22H,1-3,5,8-10,13,16-19H2
• InChIKey: AUUNCMRDEASPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-(1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1720666
• LogD (pH = 7.4): -0.21306865
• Log P: 2.3545334
• 摩尔折射率: 126.3018 cm^3
• 极化性: 44.729958 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7