1-(3-{4-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol

• ChemBase编号: 553560
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(CC(COc2c(cc(CNC3CCCC3)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNC2CCCC2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O4/c1-26-21-12-16(13-22-17-4-2-3-5-17)6-7-20(21)27-15-19(25)14-23-10-8-18(24)9-11-23/h6-7,12,17-19,22,24-25H,2-5,8-11,13-15H2,1H3
• InChIKey: NSIKINZLRARXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• IUPAC传统名: 1-(3-{4-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• 别名: 1-(3-{4-[(cyclopentylamino)methyl]-2-methoxyphenoxy}-2-hydroxypropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045752
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.551954
• LogD (pH = 7.4): -1.9149573
• Log P: 1.2773231
• 摩尔折射率: 106.3515 cm^3
• 极化性: 42.136345 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.03
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8