1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 816644
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(C(=O)CN2CC(c3ccccc3)CCC2)Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)CN1CCCC(C1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C31H38N4O2/c1-33(17-14-29-11-5-6-15-32-29)21-25-12-13-30-28(20-25)23-35(18-19-37-30)31(36)24-34-16-7-10-27(22-34)26-8-3-2-4-9-26/h2-6,8-9,11-13,15,20,27H,7,10,14,16-19,21-24H2,1H3
• InChIKey: SKJJLIHOAVHWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3-phenylpiperidin-1-yl)ethanone
• 别名: N-methyl-N-({4-[(3-phenyl-1-piperidinyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-2-(2-pyridinyl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.01
• 极化表面积: 48.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5318176
• LogD (pH = 7.4): 1.8564618
• Log P: 3.8196642
• 摩尔折射率: 148.6793 cm^3
• 极化性: 57.742565 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8