[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 521475
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: n1(nccc1)c1cc(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cccc(c1)n1cccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H38N4O/c1-2-8-24(7-1)29-15-11-22(12-16-29)19-28(21-26-10-4-17-31-26)20-23-6-3-9-25(18-23)30-14-5-13-27-30/h3,5-6,9,13-14,18,22,24,26H,1-2,4,7-8,10-12,15-17,19-21H2
• InChIKey: DTOBOABTRBVVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[3-(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): -2.5271032
• LogD (pH = 7.4): -0.4007088
• Log P: 4.261159
• 摩尔折射率: 127.8994 cm^3
• 极化性: 50.305748 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: -3.84
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8