1-(4-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 696340
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C22H31N3O4/c1-15(26)24-11-8-19(9-12-24)29-20-6-3-16(13-21(20)28-2)22(27)25-10-7-17-4-5-18(14-25)23-17/h3,6,13,17-19,23H,4-5,7-12,14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: UOAXLXRLAHGLEX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• 别名: (1S*,6R*)-3-{4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxybenzoyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9773626
• LogD (pH = 7.4): -2.6715705
• Log P: 0.25895917
• 摩尔折射率: 110.0807 cm^3
• 极化性: 42.70565 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.39
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4