N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(furan-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 552745
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(CCC(CNC2CCN(Cc3occc3)CC2)CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)CNC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H35N3O/c1-2-5-20(4-1)24-13-7-18(8-14-24)16-22-19-9-11-23(12-10-19)17-21-6-3-15-25-21/h3,6,15,18-20,22H,1-2,4-5,7-14,16-17H2
• InChIKey: YZKPWECGPSUGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(furan-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(furan-2-ylmethyl)piperidin-4-amine
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(2-furylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.5654364
• LogD (pH = 7.4): -3.5481312
• Log P: 2.460756
• 摩尔折射率: 103.8303 cm^3
• 极化性: 40.905514 Å^3
• 极化表面积: 31.65 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: 1
• Log P: 2.56
• LOG S: -2.9
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 6