4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carbonyl]morpholine

• ChemBase编号: 695380
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCOCC1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O3/c24-21(23-10-13-25-14-11-23)18-5-8-22(9-6-18)16-17-7-12-26-20-4-2-1-3-19(20)15-17/h1-4,17-18H,5-16H2
• InChIKey: KSPJTQJHTRUEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carbonyl]morpholine
• 别名: 4-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5276613
• LogD (pH = 7.4): -0.30724022
• Log P: 1.8766608
• 摩尔折射率: 102.2319 cm^3
• 极化性: 39.792175 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3