3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 824135
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H23N3O3/c23-19(18-16-8-1-2-9-17(16)25-21-18)22-11-5-7-15(12-22)24-13-14-6-3-4-10-20-14/h3-4,6,10,15H,1-2,5,7-9,11-13H2
• InChIKey: ZJJDTQUAKBZSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.236704
• LogD (pH = 7.4): 2.24474
• Log P: 2.2448435
• 摩尔折射率: 93.7017 cm^3
• 极化性: 35.37156 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.65
• LOG S: -0.95
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4