methyl 4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}benzoate

• ChemBase编号: 570222
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(C(CN(CC1)Cc1ccc(C(=O)OC)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H37N3O3/c1-18(2)25-11-8-21(9-12-25)26-14-13-24(17-22(26)10-15-27)16-19-4-6-20(7-5-19)23(28)29-3/h4-7,18,21-22,27H,8-17H2,1-3H3
• InChIKey: OFNLNOXQYUKMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.608746
• LogD (pH = 7.4): -0.6441498
• Log P: 1.995053
• 摩尔折射率: 118.1225 cm^3
• 极化性: 46.11039 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -1.37
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6