1-(carbamoylmethyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 448630
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(C(=O)NCC2(CCN(CC2)C)c2ccccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)C1CCCN(C1)CC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-24-12-9-21(10-13-24,18-7-3-2-4-8-18)16-23-20(27)17-6-5-11-25(14-17)15-19(22)26/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: CXFLNZVCEURKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.600507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.725484
• LogD (pH = 7.4): -1.4014202
• Log P: 0.50617343
• 摩尔折射率: 107.6039 cm^3
• 极化性: 41.96269 Å^3
• 极化表面积: 78.67 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: 0.6
• LOG S: -2.43
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6