N-cyclopropyl-1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 493193
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: N1(c2c(OC)cccc2)CCC(N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)CC1
• Canonical SMILES: COc1ccccc1N1CCC(CC1)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C26H40N4O2/c1-32-25-5-3-2-4-24(25)30-18-12-23(13-19-30)29-16-10-22(11-17-29)28-14-8-20(9-15-28)26(31)27-21-6-7-21/h2-5,20-23H,6-19H2,1H3,(H,27,31)
• InChIKey: TYUCKDGGNGORFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[1-(2-methoxyphenyl)piperidin-4-yl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1''-(2-methoxyphenyl)-1,4':1',4''-terpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5420213
• LogD (pH = 7.4): -0.9920997
• Log P: 1.9326392
• 摩尔折射率: 130.164 cm^3
• 极化性: 50.32647 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.08
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5