N-methyl-N-{1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 537743
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cc2ccccc2oc1=O)Cc1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C30H29N3O4/c1-32(29(35)25-12-7-8-16-31-25)26(19-21-9-3-2-4-10-21)22-14-17-33(18-15-22)28(34)24-20-23-11-5-6-13-27(23)37-30(24)36/h2-13,16,20,22,26H,14-15,17-19H2,1H3
• InChIKey: XYNOTBIUWPHTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8205514
• LogD (pH = 7.4): 3.820567
• Log P: 3.8205671
• 摩尔折射率: 140.9582 cm^3
• 极化性: 53.87962 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 2.04
• LOG S: -5.1
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6