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

• ChemBase编号: 487684
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)C(c2ccccc2)O)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H32N2O3/c1-19-17-26(18-22-9-5-6-10-23(22)30-19)14-13-24(28)27-15-11-21(12-16-27)25(29)20-7-3-2-4-8-20/h2-10,19,21,25,29H,11-18H2,1H3
• InChIKey: VHQPZNOFLKUKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(phenyl)methyl]piperidin-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]-4-piperidinyl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19360831
• LogD (pH = 7.4): 1.9647905
• Log P: 2.9203274
• 摩尔折射率: 118.7384 cm^3
• 极化性: 46.432274 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.23
• LOG S: -4.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5