methyl 3-[(1-cycloheptylpiperidin-3-yl)carbamoyl]benzoate

• ChemBase编号: 397197
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(CC(NC(=O)c2cc(C(=O)OC)ccc2)CCC1)C1CCCCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-21(25)17-9-6-8-16(14-17)20(24)22-18-10-7-13-23(15-18)19-11-4-2-3-5-12-19/h6,8-9,14,18-19H,2-5,7,10-13,15H2,1H3,(H,22,24)
• InChIKey: DUFLWXRBZZBDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-cycloheptylpiperidin-3-yl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-[(1-cycloheptylpiperidin-3-yl)carbamoyl]benzoate
• 别名: methyl 3-{[(1-cycloheptyl-3-piperidinyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.340103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45795563
• LogD (pH = 7.4): 1.8941973
• Log P: 3.7790873
• 摩尔折射率: 102.9039 cm^3
• 极化性: 39.74559 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4