1-[1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 339097
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C2CCN(CC3CC3)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CC1CC1)NCCc1ccccc1
• InChI: InChI=1S/C23H35N3O/c27-23(24-13-8-19-4-2-1-3-5-19)21-9-16-26(17-10-21)22-11-14-25(15-12-22)18-20-6-7-20/h1-5,20-22H,6-18H2,(H,24,27)
• InChIKey: LMCRDGKUWMSQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclopropylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(cyclopropylmethyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0893087
• LogD (pH = 7.4): -0.5931151
• Log P: 2.5005312
• 摩尔折射率: 111.8496 cm^3
• 极化性: 43.732132 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.64
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7