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

• ChemBase编号: 725749
• 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)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H30N4O/c1-15(2)24-13-7-8-16(14-24)20(25)21-12-6-11-19-22-17-9-4-5-10-18(17)23(19)3/h4-5,9-10,15-16H,6-8,11-14H2,1-3H3,(H,21,25)
• InChIKey: ZDYHLETWELXGKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.034382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1695156
• LogD (pH = 7.4): 0.13099748
• Log P: 2.4425519
• 摩尔折射率: 101.3035 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: 2.77
• LOG S: -4.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6