N-(cyclopropylmethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-propylpiperidine-3-carboxamide

• ChemBase编号: 663277
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC(C(=O)N(CC2CC2)CCC)C1)Cc1c(OC)cccc1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccc1OC)CC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-3-12-22(13-16-8-9-16)21(25)18-10-11-20(24)23(15-18)14-17-6-4-5-7-19(17)26-2/h4-7,16,18H,3,8-15H2,1-2H3
• InChIKey: VSZARYKKUOMEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-propylpiperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-N-propylpiperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1-(2-methoxybenzyl)-6-oxo-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.334404
• LogD (pH = 7.4): 2.3344064
• Log P: 2.3344064
• 摩尔折射率: 101.7475 cm^3
• 极化性: 39.5844 Å^3
• 极化表面积: 49.85 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: 2.44
• LOG S: -3.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8