N3-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 638115
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H25N5O2/c1-11-8-14-15(9-12(11)2)22-16(21-14)5-6-20-17(24)13-4-3-7-23(10-13)18(19)25/h8-9,13H,3-7,10H2,1-2H3,(H2,19,25)(H,20,24)(H,21,22)
• InChIKey: ZRTIRVFSLMIRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.284531
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.50669235
• LogD (pH = 7.4): 1.060751
• Log P: 1.0770231
• 摩尔折射率: 95.5147 cm^3
• 极化性: 37.564972 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 0.26
• LOG S: -3.24
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4