1-[3-(2-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase编号: 400008
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)CNC1Cc2c(C1)cccc2)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H34N2O4/c1-30-24-6-7-25(31-17-23(29)16-27-10-8-22(28)9-11-27)20(14-24)15-26-21-12-18-4-2-3-5-19(18)13-21/h2-7,14,21-23,26,28-29H,8-13,15-17H2,1H3
• InChIKey: NOFRZTNAGBWGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-4-methoxyphenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC传统名: 1-(3-{2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)piperidin-4-ol
• 别名: 1-(3-{2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-4-methoxyphenoxy}-2-hydroxypropyl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3
• Log P: 1.89
• LOG S: -2.74

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.045885
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7360854
• LogD (pH = 7.4): -0.57564336
• Log P: 2.0354111
• 摩尔折射率: 122.2857 cm^3
• 极化性: 47.88893 Å^3
• 极化表面积: 74.19 Å^2