2-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol

• ChemBase编号: 615908
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(CCC(CN(Cc2c(O)cccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Oc1ccccc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H33N3O/c28-24-10-4-1-7-22(24)19-26(18-21-6-5-13-25-16-21)17-20-11-14-27(15-12-20)23-8-2-3-9-23/h1,4-7,10,13,16,20,23,28H,2-3,8-9,11-12,14-15,17-19H2
• InChIKey: KHIQJXOQEZHDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)phenol
• 别名: 2-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.234366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6432786
• LogD (pH = 7.4): -0.045018446
• Log P: 2.5414684
• 摩尔折射率: 115.7196 cm^3
• 极化性: 45.196053 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.03
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7