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

• ChemBase编号: 652333
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(=O)(N(C1CCN(CC1)C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C25H34N4O2/c1-27-15-10-22(11-16-27)28(2)25(30)20-6-8-23(9-7-20)31-24-12-17-29(18-13-24)19-21-5-3-4-14-26-21/h3-9,14,22,24H,10-13,15-19H2,1-2H3
• InChIKey: LSJVNPJPIWQOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-4-{[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): -2.8209608
• LogD (pH = 7.4): 0.38593647
• Log P: 1.7554518
• 摩尔折射率: 124.2287 cm^3
• 极化性: 48.068436 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.6
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6