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

• ChemBase编号: 485536
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C(CCNC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-28-16-4-6-22(28)11-15-27-25(30)20-7-9-23(10-8-20)31-24-12-17-29(18-13-24)19-21-5-2-3-14-26-21/h2-3,5,7-10,14,22,24H,4,6,11-13,15-19H2,1H3,(H,27,30)
• InChIKey: PFUVZHPESPEZKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.79

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.063546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9509556
• LogD (pH = 7.4): -0.08174772
• Log P: 2.0491383
• 摩尔折射率: 123.9766 cm^3
• 极化性: 48.06867 Å^3
• 极化表面积: 57.7 Å^2