[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 541594
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: n1(nccc1)c1ccc(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)cc1
• Canonical SMILES: C1COC(C1)CN(Cc1ccc(cc1)n1cccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H38N4O/c1-2-6-24(5-1)29-16-12-23(13-17-29)20-28(21-26-7-3-18-31-26)19-22-8-10-25(11-9-22)30-15-4-14-27-30/h4,8-11,14-15,23-24,26H,1-3,5-7,12-13,16-21H2
• InChIKey: PFAVTUIQDGPDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[4-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4703484
• LogD (pH = 7.4): -0.24013005
• Log P: 4.261159
• 摩尔折射率: 127.8994 cm^3
• 极化性: 50.305477 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.87
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8