N1,N1-dimethyl-N3-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 734846
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CC(C(=O)NCCc2nc3c([nH]2)ccc(c3)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H27N5O2/c1-13-6-7-15-16(11-13)22-17(21-15)8-9-20-18(25)14-5-4-10-24(12-14)19(26)23(2)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: KFLRPNNADVHMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.076054
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.57082325
• LogD (pH = 7.4): 1.0007834
• Log P: 1.0109538
• 摩尔折射率: 100.2669 cm^3
• 极化性: 39.48457 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4