N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-methoxy-N-[2-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 659526
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C24H39N3O3/c1-29-23-12-11-22(30-23)24(28)27(17-16-25-13-5-2-6-14-25)19-20-8-7-15-26(18-20)21-9-3-4-10-21/h11-12,20-21H,2-10,13-19H2,1H3
• InChIKey: SVGRRZDGKVYINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-methoxy-N-[2-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-5-methoxy-N-[2-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-5-methoxy-N-[2-(1-piperidinyl)ethyl]-2-furamide

理论计算性质

JChem

• 极化性: 46.56972 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8242733
• LogD (pH = 7.4): 0.07512111
• Log P: 3.0157807
• 摩尔折射率: 119.7818 cm^3

Provided by Chembridge

• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -2.04