N-[(4-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 846057
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(C(=O)NCc2ccc(cc2)OC)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-17(2)24-13-10-20(11-14-24)25-12-4-5-19(16-25)22(26)23-15-18-6-8-21(27-3)9-7-18/h6-9,17,19-20H,4-5,10-16H2,1-3H3,(H,23,26)
• InChIKey: ZAFMKCXVCCQWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-(4-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.513525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.369365
• LogD (pH = 7.4): -0.9396238
• Log P: 2.202912
• 摩尔折射率: 110.6292 cm^3
• 极化性: 43.27669 Å^3
• 极化表面积: 44.81 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: 2.46
• LOG S: -2.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4