methyl 1-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 359502
• 分子式: C25H40N2O5
• 平均质量: 448.5955
• 单一同位素质量: 448.29372239
• SMILES: C(=O)(C1CCN(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H40N2O5/c1-26(21-7-5-4-6-8-21)17-22(28)18-32-23-10-9-19(15-24(23)30-2)16-27-13-11-20(12-14-27)25(29)31-3/h9-10,15,20-22,28H,4-8,11-14,16-18H2,1-3H3
• InChIKey: SUEQEBLCCOWLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: methyl 1-(4-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}-3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4760463
• LogD (pH = 7.4): 0.28220165
• Log P: 3.005885
• 摩尔折射率: 125.6739 cm^3
• 极化性: 49.65055 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.25
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9