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

• ChemBase编号: 708776
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1)C(CC(=O)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C(CC(=O)C)C)C)C
• InChI: InChI=1S/C23H35N3O4/c1-17(15-18(2)27)22(28)26-11-9-20(10-12-26)30-21-8-6-7-19(16-21)23(29)25(5)14-13-24(3)4/h6-8,16-17,20H,9-15H2,1-5H3
• InChIKey: VMANMCXZUXGCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.025642
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7713062
• LogD (pH = 7.4): -0.015994923
• Log P: 1.0833865
• 摩尔折射率: 118.1533 cm^3
• 极化性: 45.388332 Å^3
• 极化表面积: 70.16 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: 0.98
• LOG S: -1.68
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8