1-(1-benzylpiperidin-4-yl)-N-(cyclopropylmethyl)-N-propylpiperidine-3-carboxamide

• ChemBase编号: 574421
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccccc2)CCC1)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C25H39N3O/c1-2-14-28(19-22-10-11-22)25(29)23-9-6-15-27(20-23)24-12-16-26(17-13-24)18-21-7-4-3-5-8-21/h3-5,7-8,22-24H,2,6,9-20H2,1H3
• InChIKey: BEFRFNXYBYLSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(cyclopropylmethyl)-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(cyclopropylmethyl)-N-propylpiperidine-3-carboxamide
• 别名: 1'-benzyl-N-(cyclopropylmethyl)-N-propyl-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): -1.7268833
• LogD (pH = 7.4): 0.5784905
• Log P: 3.470784
• 摩尔折射率: 121.1099 cm^3
• 极化性: 47.420734 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.7
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6