2-[4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 533575
• 分子式: C27H45N3O2
• 平均质量: 443.6651
• 单一同位素质量: 443.3511777
• SMILES: N1(CC(CN(Cc2ccc(cc2)OCCO)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C27H45N3O2/c31-19-20-32-27-12-10-24(11-13-27)21-29(18-17-28-14-4-1-5-15-28)22-25-7-6-16-30(23-25)26-8-2-3-9-26/h10-13,25-26,31H,1-9,14-23H2
• InChIKey: QHCRHTOIZKXHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]ethanol
• 别名: 2-[4-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.969006
• LogD (pH = 7.4): -0.92985404
• Log P: 3.8195455
• 摩尔折射率: 134.1008 cm^3
• 极化性: 52.71197 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -2.78
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 11