2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 390345
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N1(CC(=O)N2CCC(CC2)c2ccncc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H29N3O2/c31-27(30-16-12-22(13-17-30)21-10-14-28-15-11-21)20-29-18-24-8-4-5-9-25(24)32-26(19-29)23-6-2-1-3-7-23/h1-11,14-15,22,26H,12-13,16-20H2
• InChIKey: RHDQVUJJSHPBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7460241
• LogD (pH = 7.4): 3.3359444
• Log P: 3.5415962
• 摩尔折射率: 125.7066 cm^3
• 极化性: 48.99477 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4