1-(carbamoylmethyl)-N-[cyclopropyl(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 451253
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-12-3-2-4-15(20-12)17(13-5-6-13)21-18(24)14-7-9-22(10-8-14)11-16(19)23/h2-4,13-14,17H,5-11H2,1H3,(H2,19,23)(H,21,24)
• InChIKey: PABMZNFAWXDNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[cyclopropyl(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[cyclopropyl(6-methylpyridin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.494624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8424338
• LogD (pH = 7.4): -0.20920789
• Log P: 0.06323057
• 摩尔折射率: 91.208 cm^3
• 极化性: 35.78229 Å^3
• 极化表面积: 88.32 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: 2
• Log P: -0.29
• LOG S: -1.37
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6