1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 349478
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(CC(=O)N2CCC(CC2)(c2ncccc2)O)Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)CC(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C26H29N3O3S/c1-19-5-6-22-21(14-19)15-28(16-23(32-22)20-7-13-33-18-20)17-25(30)29-11-8-26(31,9-12-29)24-4-2-3-10-27-24/h2-7,10,13-14,18,23,31H,8-9,11-12,15-17H2,1H3
• InChIKey: SZMFQKHDBBXOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 1-{[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-4-(2-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.365748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4809964
• LogD (pH = 7.4): 2.8012576
• Log P: 2.9164221
• 摩尔折射率: 128.9225 cm^3
• 极化性: 50.00985 Å^3
• 极化表面积: 65.9 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: 2.68
• LOG S: -5.65
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4