N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 586115
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)Cn1nccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C25H31N5O/c1-21-6-2-3-8-24(21)19-28-14-9-22(10-15-28)17-29(18-23-7-4-11-26-16-23)25(31)20-30-13-5-12-27-30/h2-8,11-13,16,22H,9-10,14-15,17-20H2,1H3
• InChIKey: NJYYKCWTJHSKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-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): -0.61323917
• LogD (pH = 7.4): 0.94238913
• Log P: 2.7516007
• 摩尔折射率: 135.0402 cm^3
• 极化性: 47.615192 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.13
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8