1-({methyl[1-(pyridin-4-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 423367
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(N(C(c1ccncc1)C)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CC(N(C(=O)CN1CCC(CC1)C(=O)N)C)c1ccncc1
• InChI: InChI=1S/C16H24N4O2/c1-12(13-3-7-18-8-4-13)19(2)15(21)11-20-9-5-14(6-10-20)16(17)22/h3-4,7-8,12,14H,5-6,9-11H2,1-2H3,(H2,17,22)
• InChIKey: SSYSPNLUJZELNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({methyl[1-(pyridin-4-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({methyl[1-(pyridin-4-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{methyl[1-(4-pyridinyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.168442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.693792
• LogD (pH = 7.4): -0.93163764
• Log P: -0.50189394
• 摩尔折射率: 84.7669 cm^3
• 极化性: 32.903324 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -0.49
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5