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

• ChemBase编号: 646409
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: [C@H]1(C(=O)N2CCCC2)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)N1CCCC1
• InChI: InChI=1S/C24H37N3O4/c1-29-22-6-5-19(14-23(22)30-2)15-26-17-20(16-25-9-11-31-12-10-25)13-21(18-26)24(28)27-7-3-4-8-27/h5-6,14,20-21H,3-4,7-13,15-18H2,1-2H3/t20-,21-/m1/s1
• InChIKey: DELNXJVDEGJQQM-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• 别名: 4-{[(3S,5R)-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-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): -2.4186373
• LogD (pH = 7.4): -0.31522614
• Log P: 1.3346221
• 摩尔折射率: 122.0144 cm^3
• 极化性: 47.59698 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: 2.09
• LOG S: 0.19
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 5