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

• ChemBase编号: 857344
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H29N3O3/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/h2-13,16,20,22,25H,14-15,17-19H2,1H3
• InChIKey: DLRFKNWGARYGHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.159902
• LogD (pH = 7.4): 4.1599174
• Log P: 4.159918
• 摩尔折射率: 135.3681 cm^3
• 极化性: 52.687607 Å^3
• 极化表面积: 66.65 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: 3.03
• LOG S: -6.06
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6