1-({[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 842654
• 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)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H27N5O2/c1-23-16-6-3-2-5-15(16)22-17(23)7-4-10-21-18(25)13-24-11-8-14(9-12-24)19(20)26/h2-3,5-6,14H,4,7-13H2,1H3,(H2,20,26)(H,21,25)
• InChIKey: CPDZJLAAZHCZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[3-(1-methyl-1H-benzimidazol-2-yl)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.534433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0047824
• LogD (pH = 7.4): -0.18057649
• Log P: 0.18430202
• 摩尔折射率: 100.1969 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: 1.04
• LOG S: -2.69
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7