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

• ChemBase编号: 476174
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H33N3O3/c1-29-21-6-2-17(3-7-21)16-22(27)26-14-10-20(11-15-26)25-12-8-18(9-13-25)23(28)24-19-4-5-19/h2-3,6-7,18-20H,4-5,8-16H2,1H3,(H,24,28)
• InChIKey: KQYNOMIDYSWWES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.23354
• LogD (pH = 7.4): -0.77672523
• Log P: 1.0759472
• 摩尔折射率: 113.2075 cm^3
• 极化性: 44.06716 Å^3
• 极化表面积: 61.88 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: 1.56
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5