1-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 587559
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(CC(=O)N2CCC(C(c3cnccc3)O)CC2)Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C26H29N3O3S/c30-25(29-11-7-19(8-12-29)26(31)20-5-3-10-27-14-20)17-28-15-21-4-1-2-6-23(21)32-24(16-28)22-9-13-33-18-22/h1-6,9-10,13-14,18-19,24,26,31H,7-8,11-12,15-17H2
• InChIKey: VHKVKEFMYDBGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 3-pyridinyl(1-{[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.983944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2665327
• LogD (pH = 7.4): 2.5215642
• Log P: 2.6137495
• 摩尔折射率: 128.8519 cm^3
• 极化性: 50.0862 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 2.44
• LOG S: -4.47
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5