1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 506548
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C24H32N4O2/c1-2-27(16-20-9-11-25-12-10-20)22-7-5-13-28(18-22)24(29)19-26-14-15-30-23-8-4-3-6-21(23)17-26/h3-4,6,8-12,22H,2,5,7,13-19H2,1H3
• InChIKey: DFQSOLLINHAEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8774122
• LogD (pH = 7.4): 0.86194485
• Log P: 2.051657
• 摩尔折射率: 119.2297 cm^3
• 极化性: 46.442444 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -0.88
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5