4-{[(3S,5R)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 750705
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C23H35N3O2/c27-23(26-9-4-5-10-26)22-16-21(17-24-12-14-28-15-13-24)18-25(19-22)11-8-20-6-2-1-3-7-20/h1-3,6-7,21-22H,4-5,8-19H2/t21-,22-/m1/s1
• InChIKey: IIEZHSZTBSPMNM-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,5R)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[(3S,5R)-1-(2-phenylethyl)-5-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl}morpholine
• 别名: 4-{[(3S,5R)-1-(2-phenylethyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0288754
• LogD (pH = 7.4): -0.5540137
• Log P: 1.9386259
• 摩尔折射率: 113.843 cm^3
• 极化性: 44.330074 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -0.99
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6