7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[1-(pyridin-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 455990
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)C(Cc1ncccc1)C
• Canonical SMILES: CC(N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H37N3O2/c1-24(19-28-9-5-6-14-31-28)33-17-18-34-30-11-10-26(20-27(30)22-33)21-32-15-12-29(13-16-32)35-23-25-7-3-2-4-8-25/h2-11,14,20,24,29H,12-13,15-19,21-23H2,1H3
• InChIKey: KXAPOAUTHVXDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[1-(pyridin-2-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-{[4-(benzyloxy)piperidin-1-yl]methyl}-4-[1-(pyridin-2-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-{[4-(benzyloxy)-1-piperidinyl]methyl}-4-[1-methyl-2-(2-pyridinyl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69971997
• LogD (pH = 7.4): 2.7474508
• Log P: 4.454363
• 摩尔折射率: 141.7774 cm^3
• 极化性: 55.474464 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.09
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8