N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 827934
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(c1cc(OC2CCN(C(Cc3ncccc3)C)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(Cc1ccccn1)C)C)C
• InChI: InChI=1S/C25H36N4O2/c1-20(18-22-9-5-6-13-26-22)29-14-11-23(12-15-29)31-24-10-7-8-21(19-24)25(30)28(4)17-16-27(2)3/h5-10,13,19-20,23H,11-12,14-18H2,1-4H3
• InChIKey: KXBWRXQYZPZZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[1-methyl-2-(2-pyridinyl)ethyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3589396
• LogD (pH = 7.4): 0.14624253
• Log P: 2.400878
• 摩尔折射率: 125.9149 cm^3
• 极化性: 48.72601 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.15
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8