1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 573239
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C25H33N5O3/c31-23(29-16-14-28(15-17-29)22-9-3-4-12-26-22)11-10-19-6-5-13-30(18-19)25(32)24-20-7-1-2-8-21(20)33-27-24/h3-4,9,12,19H,1-2,5-8,10-11,13-18H2
• InChIKey: CCQMXDYMJPUNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 3-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9106123
• LogD (pH = 7.4): 2.7357147
• Log P: 2.7776508
• 摩尔折射率: 127.3153 cm^3
• 极化性: 47.35564 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -5.34
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5