1-(carbamoylmethyl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 679860
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN5O2/c18-12-1-2-13-14(9-12)22-16(21-13)3-6-20-17(25)11-4-7-23(8-5-11)10-15(19)24/h1-2,9,11H,3-8,10H2,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: UXNQPAQITJGICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704341
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7120459
• LogD (pH = 7.4): 0.0021811957
• Log P: 0.2760094
• 摩尔折射率: 95.35 cm^3
• 极化性: 38.15341 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.44
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6