1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 669288
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(26-14-6-11-20(17-26)16-25-12-4-5-13-25)21-18-27(24-23-21)15-7-10-19-8-2-1-3-9-19/h1-3,8-9,18,20H,4-7,10-17H2
• InChIKey: IRVZWHQKBVHWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31013384
• LogD (pH = 7.4): 0.9014274
• Log P: 3.0965369
• 摩尔折射率: 123.4981 cm^3
• 极化性: 42.549118 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7