3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 339751
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(c1cc(OC2CCN(CC3CC=CCC3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)CC1CCC=CC1)C)C
• InChI: InChI=1S/C24H37N3O2/c1-25(2)16-17-26(3)24(28)21-10-7-11-23(18-21)29-22-12-14-27(15-13-22)19-20-8-5-4-6-9-20/h4-5,7,10-11,18,20,22H,6,8-9,12-17,19H2,1-3H3
• InChIKey: AXFPIJOUTHHXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.368923
• LogD (pH = 7.4): -0.48408464
• Log P: 2.9113793
• 摩尔折射率: 121.7248 cm^3
• 极化性: 46.50734 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7