N-methyl-N-{2-phenyl-1-[1-(3-phenylpropyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 324740
• 分子式: C29H35N3O
• 平均质量: 441.6077
• 单一同位素质量: 441.27801276
• SMILES: C(=O)(N(C(C1CCN(CC1)CCCc1ccccc1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)CCCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H35N3O/c1-31(29(33)27-16-8-9-19-30-27)28(23-25-13-6-3-7-14-25)26-17-21-32(22-18-26)20-10-15-24-11-4-2-5-12-24/h2-9,11-14,16,19,26,28H,10,15,17-18,20-23H2,1H3
• InChIKey: FWZPXUIOXNRTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(3-phenylpropyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(3-phenylpropyl)piperidin-4-yl]ethyl}pyridine-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(3-phenylpropyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0952654
• LogD (pH = 7.4): 3.443836
• Log P: 5.4574275
• 摩尔折射率: 135.6764 cm^3
• 极化性: 52.488598 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9