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

• ChemBase编号: 711140
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N5O2/c1-23-16-8-3-2-7-15(16)22-18(23)9-4-10-21-19(26)14-6-5-11-24(12-14)13-17(20)25/h2-3,7-8,14H,4-6,9-13H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: KAHKEDDGOCUPPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.634292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9408014
• LogD (pH = 7.4): -0.081585154
• Log P: 0.34020948
• 摩尔折射率: 100.0429 cm^3
• 极化性: 39.87429 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.75
• LOG S: -2.45
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7