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

• ChemBase编号: 529162
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(CC(C(=O)NCC2CC2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCC1CC1
• InChI: InChI=1S/C22H33N3O/c26-22(23-15-18-8-9-18)20-7-4-12-25(17-20)21-10-13-24(14-11-21)16-19-5-2-1-3-6-19/h1-3,5-6,18,20-21H,4,7-17H2,(H,23,26)
• InChIKey: RWWDMYPTZLTCMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-(cyclopropylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-(cyclopropylmethyl)piperidine-3-carboxamide
• 别名: 1'-benzyl-N-(cyclopropylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.039995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8131568
• LogD (pH = 7.4): -0.5590307
• Log P: 2.3677776
• 摩尔折射率: 106.9406 cm^3
• 极化性: 41.88497 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6