N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 369664
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1(c(c(cn1)C(NC(=O)CN1CCC(CC1)c1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-18(22-16-26-29(19(22)2)23-10-6-7-13-25-23)27-24(30)17-28-14-11-21(12-15-28)20-8-4-3-5-9-20/h3-10,13,16,18,21H,11-12,14-15,17H2,1-2H3,(H,27,30)
• InChIKey: WKLYBYOSLAMPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(4-phenylpiperidin-1-yl)acetamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(4-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.109601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1063566
• LogD (pH = 7.4): 2.7683358
• Log P: 3.1592884
• 摩尔折射率: 120.2766 cm^3
• 极化性: 45.700684 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6