4-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 713710
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: [C@H]1(C(=O)N2CCCCC2)CN(C[C@H](C1)CN1CCOCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](CN2CCOCC2)C[C@H](C1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H39N3O4/c1-30-23-7-6-20(15-24(23)31-2)16-27-18-21(17-26-10-12-32-13-11-26)14-22(19-27)25(29)28-8-4-3-5-9-28/h6-7,15,21-22H,3-5,8-14,16-19H2,1-2H3/t21-,22-/m1/s1
• InChIKey: VILPBAACJNQWQN-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(piperidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• 别名: 4-{[(3S,5R)-1-(3,4-dimethoxybenzyl)-5-(1-piperidinylcarbonyl)-3-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9740691
• LogD (pH = 7.4): 0.12934251
• Log P: 1.7791908
• 摩尔折射率: 126.6154 cm^3
• 极化性: 49.437294 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -0.1
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5