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

• ChemBase编号: 415244
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(COC)C)ccc1)N(CCN(C)C)C
• Canonical SMILES: COCC(N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C)C
• InChI: InChI=1S/C21H35N3O3/c1-17(16-26-5)24-11-9-19(10-12-24)27-20-8-6-7-18(15-20)21(25)23(4)14-13-22(2)3/h6-8,15,17,19H,9-14,16H2,1-5H3
• InChIKey: GWSSTRQSJGFKJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{[1-(1-methoxypropan-2-yl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(2-methoxy-1-methylethyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.3341503
• LogD (pH = 7.4): -0.8664718
• Log P: 1.5286171
• 摩尔折射率: 110.3255 cm^3
• 极化性: 42.63315 Å^3
• 极化表面积: 45.25 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: 1.91
• LOG S: -1.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7