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

• ChemBase编号: 842704
• 分子式: C25H34ClN3O2
• 平均质量: 444.00936
• 单一同位素质量: 443.23395502
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cc(CN(Cc2cccnc2)CC2CCN(CC2)C2CCCC2)c(cc1O)Cl
• InChI: InChI=1S/C25H34ClN3O2/c1-31-25-13-21(23(26)14-24(25)30)18-28(17-20-5-4-10-27-15-20)16-19-8-11-29(12-9-19)22-6-2-3-7-22/h4-5,10,13-15,19,22,30H,2-3,6-9,11-12,16-18H2,1H3
• InChIKey: BCLCSDBUZXICKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89071417
• LogD (pH = 7.4): 1.5465493
• Log P: 3.281567
• 摩尔折射率: 126.9876 cm^3
• 极化性: 49.540253 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: 4.25
• LOG S: -3.13
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7