N-methyl-N-(1-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 691463
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C29H30N4O4/c1-31(28(35)23-11-7-8-16-30-23)25(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)27(34)20-33-24-12-5-6-13-26(24)37-29(33)36/h2-13,16,22,25H,14-15,17-20H2,1H3
• InChIKey: TVDDGZHSGBVHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.1
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.34

JChem

• 摩尔折射率: 138.8 cm^3
• 极化性: 53.335876 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.19369
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1236248
• LogD (pH = 7.4): 3.1236403
• Log P: 3.1236405