1-[4-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 589220
• 分子式: C29H39N3O3
• 平均质量: 477.63826
• 单一同位素质量: 477.29914212
• SMILES: N1(Cc2c(OCC1)ccc(c2)CN1CCC(CC1)OCc1ccccc1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C29H39N3O3/c1-23(33)31-15-9-27(10-16-31)32-17-18-34-29-8-7-25(19-26(29)21-32)20-30-13-11-28(12-14-30)35-22-24-5-3-2-4-6-24/h2-8,19,27-28H,9-18,20-22H2,1H3
• InChIKey: MULRRLNDFNIEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(7-{[4-(benzyloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-(1-acetyl-4-piperidinyl)-7-{[4-(benzyloxy)-1-piperidinyl]methyl}-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): -2.0375164
• LogD (pH = 7.4): 1.172215
• Log P: 2.4662027
• 摩尔折射率: 140.448 cm^3
• 极化性: 54.669235 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 1.95
• LOG S: -2.53
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6