N-cyclopropyl-1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 681790
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(ccn1)C)CN1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1nccn1C)NC1CC1
• InChI: InChI=1S/C19H31N5O/c1-22-12-8-20-18(22)14-23-10-6-17(7-11-23)24-9-2-3-15(13-24)19(25)21-16-4-5-16/h8,12,15-17H,2-7,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: XOCLQVGVNOXDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.876414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8047054
• LogD (pH = 7.4): -2.377944
• Log P: 0.2311373
• 摩尔折射率: 99.3883 cm^3
• 极化性: 38.600014 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.98
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5