5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-methoxyphenol

• ChemBase编号: 832577
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(c(cc2)OC)O)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1O)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3O2/c1-30-25-9-8-21(15-24(25)29)18-27(19-22-5-4-12-26-16-22)17-20-10-13-28(14-11-20)23-6-2-3-7-23/h4-5,8-9,12,15-16,20,23,29H,2-3,6-7,10-11,13-14,17-19H2,1H3
• InChIKey: YPKHPGPBPDSCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-methoxyphenol
• 别名: 5-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.704311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1706207
• LogD (pH = 7.4): 0.36707613
• Log P: 3.0332391
• 摩尔折射率: 122.1828 cm^3
• 极化性: 47.6932 Å^3
• 极化表面积: 48.83 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: 3.32
• LOG S: -3.04
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7