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

• ChemBase编号: 694356
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-25-20-10-3-2-9-19(20)24-21(25)11-4-12-23-22(27)17-7-5-13-26(15-17)16-18-8-6-14-28-18/h2-3,6,8-10,14,17H,4-5,7,11-13,15-16H2,1H3,(H,23,27)
• InChIKey: ZRDPCNLUQLQHLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5030985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67534614
• LogD (pH = 7.4): 1.2397758
• Log P: 2.4538887
• 摩尔折射率: 109.1396 cm^3
• 极化性: 43.287014 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7