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

• ChemBase编号: 545444
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(CCC(CN(Cc2cc(O)ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Oc1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O2/c26-22-8-3-5-20(15-22)17-24(18-23-9-4-14-27-23)16-19-10-12-25(13-11-19)21-6-1-2-7-21/h3,5,8,15,19,21,23,26H,1-2,4,6-7,9-14,16-18H2
• InChIKey: DTTVMVKBASCNSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.437355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5890021
• LogD (pH = 7.4): -0.07108416
• Log P: 2.8323152
• 摩尔折射率: 111.5186 cm^3
• 极化性: 43.809868 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: 3.88
• LOG S: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7