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

• ChemBase编号: 549525
• 分子式: C23H35ClN2O2
• 平均质量: 406.9892
• 单一同位素质量: 406.23870605
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)O)Cl)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Oc1ccc(cc1Cl)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35ClN2O2/c24-22-14-19(7-8-23(22)27)16-25(17-21-6-3-13-28-21)15-18-9-11-26(12-10-18)20-4-1-2-5-20/h7-8,14,18,20-21,27H,1-6,9-13,15-17H2
• InChIKey: JNJOCXNHJNCIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenol
• 别名: 2-chloro-4-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.5365906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8477523
• LogD (pH = 7.4): 1.0581442
• Log P: 2.9711635
• 摩尔折射率: 116.3234 cm^3
• 极化性: 45.676563 Å^3
• 极化表面积: 35.94 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: 4.56
• LOG S: -3.37
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7