5-(methoxymethyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 605675
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H33N3O3/c1-21-6-3-4-8-24(21)19-29-14-11-22(12-15-29)17-30(18-23-7-5-13-28-16-23)27(31)26-10-9-25(33-26)20-32-2/h3-10,13,16,22H,11-12,14-15,17-20H2,1-2H3
• InChIKey: WKCCNZNDEBUOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0053516054
• LogD (pH = 7.4): 1.5501549
• Log P: 3.3593647
• 摩尔折射率: 131.1439 cm^3
• 极化性: 49.981323 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8