1-cycloheptanecarbonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 825429
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCCC2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-24-19(16-25-12-6-7-13-25)22-23-20(24)17-10-14-26(15-11-17)21(27)18-8-4-2-3-5-9-18/h17-18H,2-16H2,1H3
• InChIKey: DDDFTMJKNZMCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptanecarbonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cycloheptanecarbonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cycloheptylcarbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4026508
• LogD (pH = 7.4): 1.7811477
• Log P: 1.9330167
• 摩尔折射率: 109.7778 cm^3
• 极化性: 41.718372 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4