N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 364640
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(OCC3)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C29H33N3O2/c1-31(29(33)26-9-5-6-15-30-26)27(20-22-7-3-2-4-8-22)24-12-16-32(17-13-24)21-23-10-11-28-25(19-23)14-18-34-28/h2-11,15,19,24,27H,12-14,16-18,20-21H2,1H3
• InChIKey: KHGILFYXTCKREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6759564
• LogD (pH = 7.4): 3.4139762
• Log P: 4.606415
• 摩尔折射率: 136.0932 cm^3
• 极化性: 52.395164 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7