[5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 785192
• 分子式: C27H44N2O3
• 平均质量: 444.64986
• 单一同位素质量: 444.33519328
• SMILES: N1(CCC(CN(Cc2cc(c(OC(C)C)cc2)CO)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H44N2O3/c1-21(2)32-27-10-9-23(16-24(27)20-30)18-28(19-26-8-5-15-31-26)17-22-11-13-29(14-12-22)25-6-3-4-7-25/h9-10,16,21-22,25-26,30H,3-8,11-15,17-20H2,1-2H3
• InChIKey: XPNPQFTYGPLTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-isopropoxyphenyl]methanol
• 别名: (5-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-2-isopropoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.67169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6126893
• LogD (pH = 7.4): -0.27133268
• Log P: 4.023702
• 摩尔折射率: 131.9842 cm^3
• 极化性: 51.855587 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.83
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9