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

• ChemBase编号: 319991
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: c1(CN2CCN(CC3CC3)CC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)CC1CC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H39N3O4/c1-30-23-4-5-24(31-18-22(29)17-25-8-6-21(28)7-9-25)20(14-23)16-27-12-10-26(11-13-27)15-19-2-3-19/h4-5,14,19,21-22,28-29H,2-3,6-13,15-18H2,1H3
• InChIKey: ZIIDNXGFRAEXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045882
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7749066
• LogD (pH = 7.4): -1.2949092
• Log P: 0.93336606
• 摩尔折射率: 123.2251 cm^3
• 极化性: 48.45697 Å^3
• 极化表面积: 68.64 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: 7
• 质子供体: 2
• Log P: 1.7
• LOG S: -0.62
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 9