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

• ChemBase编号: 547573
• 分子式: C28H37N3O
• 平均质量: 431.61288
• 单一同位素质量: 431.29366282
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2ccc(C#CCCO)cc2)CC1)C1CCCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H37N3O/c32-19-4-3-6-24-10-12-25(13-11-24)21-30(23-27-7-5-16-29-20-27)22-26-14-17-31(18-15-26)28-8-1-2-9-28/h5,7,10-13,16,20,26,28,32H,1-2,4,8-9,14-15,17-19,21-23H2
• InChIKey: ROSRVGWMHWPHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC传统名: 4-[4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenyl]but-3-yn-1-ol
• 别名: 4-(4-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)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): -2.1392844
• LogD (pH = 7.4): 0.33364236
• Log P: 4.2587075
• 摩尔折射率: 130.9415 cm^3
• 极化性: 51.47947 Å^3
• 极化表面积: 39.6 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: 3.48
• LOG S: -4.55
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 10