(1s,4s)-N-[(4-methoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 321179
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2ccc(cc2)OC)CC1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-19-10-4-16(5-11-19)14-22-17-6-8-18(9-7-17)26-15-20(23-24-26)21(27)25-12-2-3-13-25/h4-5,10-11,15,17-18,22H,2-3,6-9,12-14H2,1H3/t17-,18+
• InChIKey: GQTUTRQAKRZBDR-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[(4-methoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-N-[(4-methoxyphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (4-methoxybenzyl){cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80473644
• LogD (pH = 7.4): -0.11215742
• Log P: 2.4149227
• 摩尔折射率: 119.5508 cm^3
• 极化性: 41.463657 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.93
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5