N-methyl-N-{1-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 620457
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1coc2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-31(29(35)23-10-5-6-15-30-23)24(18-20-8-3-2-4-9-20)21-13-16-32(17-14-21)28(34)22-19-36-26-12-7-11-25(33)27(22)26/h2-6,8-10,15,19,21,24H,7,11-14,16-18H2,1H3
• InChIKey: SNWYVYNBCSIUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.038285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2929957
• LogD (pH = 7.4): 3.293011
• Log P: 3.2930112
• 摩尔折射率: 137.4631 cm^3
• 极化性: 51.863415 Å^3
• 极化表面积: 83.72 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: 1.91
• LOG S: -4.88
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6