1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}isoquinoline

• ChemBase编号: 406035
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)c2c(ccn1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c1-15-13-23(14-16(2)24-15)18-8-11-22(12-9-18)20-19-6-4-3-5-17(19)7-10-21-20/h3-7,10,15-16,18H,8-9,11-14H2,1-2H3/t15-,16+
• InChIKey: OXMKLMZEPITSJD-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}isoquinoline
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}isoquinoline
• 别名: 1-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45335102
• LogD (pH = 7.4): 2.1604574
• Log P: 3.0890074
• 摩尔折射率: 98.4566 cm^3
• 极化性: 39.138355 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.13
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2