1-(3-benzoylpiperidin-1-yl)-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 442984
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)C(=O)c2ccccc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H30N2O3/c1-19-16-26(17-21-10-5-6-12-23(21)30-19)15-13-24(28)27-14-7-11-22(18-27)25(29)20-8-3-2-4-9-20/h2-6,8-10,12,19,22H,7,11,13-18H2,1H3
• InChIKey: AHEOTJSPZQIZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-1-yl)-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-(3-benzoylpiperidin-1-yl)-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: {1-[3-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.394562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.248633
• LogD (pH = 7.4): 2.9249063
• Log P: 3.3406842
• 摩尔折射率: 117.9583 cm^3
• 极化性: 45.86819 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5