4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 566989
• 分子式: C27H40N2O2
• 平均质量: 424.6187
• 单一同位素质量: 424.30897853
• SMILES: N1(CCC(CN(Cc2ccc(C#CCCO)cc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H40N2O2/c30-18-4-3-6-23-10-12-24(13-11-23)20-28(22-27-9-5-19-31-27)21-25-14-16-29(17-15-25)26-7-1-2-8-26/h10-13,25-27,30H,1-2,4-5,7-9,14-22H2
• InChIKey: MOTSZMGZKQPYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5222032
• LogD (pH = 7.4): -0.23969051
• Log P: 4.170496
• 摩尔折射率: 126.7405 cm^3
• 极化性: 50.091576 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10