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

• ChemBase编号: 824830
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)N1CCC(C(c2cnccc2)O)CC1)c1ccccc1
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)C(=O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H33N3O3/c33-28(32-17-12-23(13-18-32)29(34)24-10-6-15-30-19-24)14-16-31-20-25-9-4-5-11-26(25)35-27(21-31)22-7-2-1-3-8-22/h1-11,15,19,23,27,29,34H,12-14,16-18,20-21H2
• InChIKey: QLWHVNYQJZDFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06215426
• LogD (pH = 7.4): 1.8506315
• Log P: 3.0703201
• 摩尔折射率: 136.4455 cm^3
• 极化性: 53.28289 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 2.8
• LOG S: -4.7
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6