N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide

• ChemBase编号: 432195
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: C1(C(=O)N2CCC(C(N(C(=O)CC(C)C)C)Cc3cc(OC)ccc3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C29H38N2O5/c1-20(2)16-28(32)30(3)24(18-21-8-7-9-23(17-21)34-4)22-12-14-31(15-13-22)29(33)27-19-35-25-10-5-6-11-26(25)36-27/h5-11,17,20,22,24,27H,12-16,18-19H2,1-4H3
• InChIKey: OQQWAMCPWVEOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,3-dimethylbutanamide
• 别名: N-[1-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 12.689603
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.878382
• LogD (pH = 7.4): 3.87838
• Log P: 3.8783824
• 摩尔折射率: 138.2787 cm^3
• 极化性: 54.219585 Å^3
• 极化表面积: 68.31 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: 3.99
• LOG S: -4.04
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6