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

• ChemBase编号: 737345
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O2/c1-18-9-10-21(14-19(18)2)25-22-7-5-11-27(16-22)24(28)17-26-12-13-29-23-8-4-3-6-20(23)15-26/h3-4,6,8-10,14,22,25H,5,7,11-13,15-17H2,1-2H3
• InChIKey: OZPGUTLPLSIWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3631854
• LogD (pH = 7.4): 3.4176161
• Log P: 3.4707456
• 摩尔折射率: 118.3715 cm^3
• 极化性: 44.964386 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4