[5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 574907
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(CCC(CN(Cc2oc(cc2)CO)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H36N2O3/c25-17-22-8-7-21(27-22)16-23(15-20-6-3-13-26-20)14-18-9-11-24(12-10-18)19-4-1-2-5-19/h7-8,18-20,25H,1-6,9-17H2
• InChIKey: NZFDUYQVLLQNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.941217
• LogD (pH = 7.4): -1.4511913
• Log P: 2.3882384
• 摩尔折射率: 108.622 cm^3
• 极化性: 42.510414 Å^3
• 极化表面积: 49.08 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: 1
• Log P: 2.68
• LOG S: -2.77
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8