[(1-cyclopentylpiperidin-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 830142
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: c1(oc(c(c1)C)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1oc(cc1C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35N3O/c1-19-14-24(28-20(19)2)18-26(17-22-6-5-11-25-15-22)16-21-9-12-27(13-10-21)23-7-3-4-8-23/h5-6,11,14-15,21,23H,3-4,7-10,12-13,16-18H2,1-2H3
• InChIKey: LJJSLWMXUPWZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(4,5-dimethyl-2-furyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0226052
• LogD (pH = 7.4): 0.49118084
• Log P: 4.0367813
• 摩尔折射率: 116.3205 cm^3
• 极化性: 44.9677 Å^3
• 极化表面积: 32.51 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: 4.26
• LOG S: -3.08
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7