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

• ChemBase编号: 495899
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ncccc3)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-25(2)15-16-26(3)23(28)19-7-6-9-22(17-19)29-21-10-13-27(14-11-21)18-20-8-4-5-12-24-20/h4-9,12,17,21H,10-11,13-16,18H2,1-3H3
• InChIKey: HEQJYALVHBJGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-{[1-(2-pyridinylmethyl)-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): -2.7447278
• LogD (pH = 7.4): 0.45999026
• Log P: 1.7472903
• 摩尔折射率: 116.7967 cm^3
• 极化性: 45.114033 Å^3
• 极化表面积: 48.91 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: 1.85
• LOG S: -1.82
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7