3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 830034
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(nccc1)c1ccc(CN2CCC(CCC(=O)NCc3cnccc3)CC2)cc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H29N5O/c30-24(26-18-22-3-1-12-25-17-22)9-6-20-10-15-28(16-11-20)19-21-4-7-23(8-5-21)29-14-2-13-27-29/h1-5,7-8,12-14,17,20H,6,9-11,15-16,18-19H2,(H,26,30)
• InChIKey: LZBPSHXETKXDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.482168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78569615
• LogD (pH = 7.4): 0.67788553
• Log P: 2.630276
• 摩尔折射率: 119.695 cm^3
• 极化性: 46.534 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.5
• LOG S: -4.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8