(2R,6S)-2,6-dimethyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}morpholine

• ChemBase编号: 866306
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2CCN(C(=O)c3ccc(N4CCCC4)cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-17-15-25(16-18(2)27-17)21-9-13-24(14-10-21)22(26)19-5-7-20(8-6-19)23-11-3-4-12-23/h5-8,17-18,21H,3-4,9-16H2,1-2H3/t17-,18+
• InChIKey: KGZRXGHPPCQWHH-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.076039255
• LogD (pH = 7.4): 1.6962795
• Log P: 2.4265354
• 摩尔折射率: 110.2626 cm^3
• 极化性: 41.953354 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3