1-[cyclohexyl(methyl)amino]-3-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 645512
• 分子式: C24H40N2O3
• 平均质量: 404.586
• 单一同位素质量: 404.30389315
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H40N2O3/c1-25(22-8-4-3-5-9-22)17-23(27)19-29-24-10-6-7-21(15-24)16-26-13-11-20(12-14-26)18-28-2/h6-7,10,15,20,22-23,27H,3-5,8-9,11-14,16-19H2,1-2H3
• InChIKey: NFGVGRBYNUIFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(methoxymethyl)-1-piperidinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1199412
• LogD (pH = 7.4): -0.33004922
• Log P: 3.3663383
• 摩尔折射率: 119.3532 cm^3
• 极化性: 47.063145 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9