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

• ChemBase编号: 596444
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: N1(CCC(CN(CC2OCCC2)CCCn2nccc2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(CC1CCN(CC1)C1CCCC1)CCCn1cccn1
• InChI: InChI=1S/C22H38N4O/c1-2-7-21(6-1)25-15-9-20(10-16-25)18-24(19-22-8-3-17-27-22)12-5-14-26-13-4-11-23-26/h4,11,13,20-22H,1-3,5-10,12,14-19H2
• InChIKey: PEKCYYYFHOQXSC-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)propyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1374693
• LogD (pH = 7.4): -2.3241677
• Log P: 2.740408
• 摩尔折射率: 122.7829 cm^3
• 极化性: 43.610718 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.96
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9