4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 529866
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N2[C@@H]3C[C@@H](C2)CC3)cc1)N(C)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4S/c1-21(2)28(25,26)22-11-9-19(10-12-22)27-18-7-4-16(5-8-18)20(24)23-14-15-3-6-17(23)13-15/h4-5,7-8,15,17,19H,3,6,9-14H2,1-2H3/t15-,17-/m0/s1
• InChIKey: AHQPFGVMHJJOQX-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]phenoxy}-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6551756
• LogD (pH = 7.4): 0.6551771
• Log P: 0.6551771
• 摩尔折射率: 107.8366 cm^3
• 极化性: 42.462044 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.8
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3