1-ethyl-3-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 704368
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O/c1-4-24-14-8-12-20(2,15-24)19(25)21-13-7-11-18-22-16-9-5-6-10-17(16)23(18)3/h5-6,9-10H,4,7-8,11-15H2,1-3H3,(H,21,25)
• InChIKey: YDPHUMYVGVTUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.983406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0327853
• LogD (pH = 7.4): 0.25397423
• Log P: 2.581991
• 摩尔折射率: 101.3857 cm^3
• 极化性: 40.534477 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6