1-{3-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 349519
• 分子式: C21H29ClN2O4S
• 平均质量: 440.98396
• 单一同位素质量: 440.1536561
• SMILES: s1c(ccc1CNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)CNCc1ccc(s1)Cl)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H29ClN2O4S/c1-27-18-2-4-20(15(10-18)11-23-12-19-3-5-21(22)29-19)28-14-17(26)13-24-8-6-16(25)7-9-24/h2-5,10,16-17,23,25-26H,6-9,11-14H2,1H3
• InChIKey: SQGOEPBBLSFNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[2-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[2-({[(5-chloro-2-thienyl)methyl]amino}methyl)-4-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.50757
• LogD (pH = 7.4): 0.94592065
• Log P: 2.3300164
• 摩尔折射率: 115.4055 cm^3
• 极化性: 45.696846 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.91
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9