N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 479721
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)25-14-10-19(11-15-25)22(26)24-21(18-8-12-23-13-9-18)17-4-6-20(27-3)7-5-17/h4-9,12-13,16,19,21H,10-11,14-15H2,1-3H3,(H,24,26)
• InChIKey: PRPWXQYIZVIJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(4-methoxyphenyl)(4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.18737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8938799
• LogD (pH = 7.4): 0.5272974
• Log P: 2.5867662
• 摩尔折射率: 107.458 cm^3
• 极化性: 41.959625 Å^3
• 极化表面积: 54.46 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: 2.38
• LOG S: -2.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6