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

• ChemBase编号: 373602
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H35N3O/c1-18(2)24-14-11-21(12-15-24)25-13-7-10-20(17-25)22(26)23(3)16-19-8-5-4-6-9-19/h4-6,8-9,18,20-21H,7,10-17H2,1-3H3
• InChIKey: NATMBGZQGDWRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0065854
• LogD (pH = 7.4): -0.5820748
• Log P: 2.5842593
• 摩尔折射率: 109.0627 cm^3
• 极化性: 42.620853 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5