1-({4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 427466
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: c1(oc(cc1)C)C(CCN1Cc2c(OCC1)ccc(c2)CN1CCC(c2cnccc2)(CC1)O)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)(O)c1cccnc1)C
• InChI: InChI=1S/C29H37N3O3/c1-22(27-7-5-23(2)35-27)9-13-31-16-17-34-28-8-6-24(18-25(28)21-31)20-32-14-10-29(33,11-15-32)26-4-3-12-30-19-26/h3-8,12,18-19,22,33H,9-11,13-17,20-21H2,1-2H3
• InChIKey: TZMJRXYFZNDVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[3-(5-methylfuran-2-yl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-({4-[3-(5-methylfuran-2-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-({4-[3-(5-methyl-2-furyl)butyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.575104
• LogD (pH = 7.4): 1.8626635
• Log P: 3.2020485
• 摩尔折射率: 139.842 cm^3
• 极化性: 53.993786 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.18
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 7