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

• ChemBase编号: 637415
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: CCn1c(CCNC(=O)C2CCCN(C2)CC(=O)N)nc2c1cccc2
• InChI: InChI=1S/C19H27N5O2/c1-2-24-16-8-4-3-7-15(16)22-18(24)9-10-21-19(26)14-6-5-11-23(12-14)13-17(20)25/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: LJGSUBAQPYSURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.623405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.855539
• LogD (pH = 7.4): -0.013104989
• Log P: 0.40835622
• 摩尔折射率: 100.0365 cm^3
• 极化性: 39.87409 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: 1.06
• LOG S: -2.71
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7