N-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 512867
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c1-31(28(33)24-12-7-8-16-30-24)25(19-21-9-3-2-4-10-21)22-14-17-32(18-15-22)29(34)27-20-23-11-5-6-13-26(23)35-27/h2-13,16,22,25,27H,14-15,17-20H2,1H3
• InChIKey: JXKMUQLNZFIGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.69462
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9953516
• LogD (pH = 7.4): 3.9953668
• Log P: 3.995367
• 摩尔折射率: 134.996 cm^3
• 极化性: 52.139427 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.73
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6