N-cyclopentyl-5-(methoxymethyl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 457492
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C(=O)(c1oc(cc1)COC)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H38N2O3/c1-21-7-3-4-8-23(21)15-18-28-16-13-22(14-17-28)19-29(24-9-5-6-10-24)27(30)26-12-11-25(32-26)20-31-2/h3-4,7-8,11-12,22,24H,5-6,9-10,13-20H2,1-2H3
• InChIKey: OTSQBTNHFHFIEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.176254
• LogD (pH = 7.4): 2.6151612
• Log P: 4.4959273
• 摩尔折射率: 129.8564 cm^3
• 极化性: 49.69395 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.15
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8